# SrZrO_{3}

SrZrO3 is Pb(Zr_(1-x)Ti_x)O3 structured and crystallizes in the tetragonal P4mm space group. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Sr(1)–O(1) bond lengths are 2.97 Å. All Sr(1)–O(2) bond lengths are 2.68 Å. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 0–13°. There is one shorter (2.03 Å) and one longer (2.25 Å) Zr(1)–O(1) bond length. All Zr(1)–O(2) bond lengths are 2.10 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Zr(1) atoms.

#### Highlights

Qubits | Depth | |
---|---|---|

Baseline | 864 | 7.535×10^^{8} |

Phasecraft | 1,098 | 11,431 |

Applications | Batteries Catalysis Fuel cells LEDs |

#### Material info

- Name
- SrZrO
_{3} - Materials Project ID
- mp-1068742
- Number of atoms
- 5
- Spacegroup
- P4mm

#### Density Functional Theory

- Kohn-Sham electrons
- 40
- Kohn-Sham electrons occupied
- 20
- Pseudo family
- ONCVPSP

#### Circuitry

- Circuit depth
- 11,431
- Number of interactions
- 28,932
- Number of modes
- 1,080
- Number of qubits
- 1,098
- Number of two-qubit gates
- 351,492

#### Encoding

- Number of groups
- 27
- Modes per group
- 40
- Translatable
- 1,850
- Non-translatable
- 472
- Tiled translatable
- 26,244
- Tiled nontranslatable
- 2,688
- System dimensions
- [3, 3, 3]

#### Wannier Functions

- Final spread
- 7.461×10^
^{-1} - Final variance
- 1.828×10^
^{-1} - Number of iterations
- 8,143
- Number of Wannier functions
- 20
- Spread difference
- 9.828×10^
^{-8}

#### Compilation

- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 4,538
- Number of nontranslatable terms
- 472
- Number of translatable terms
- 1,850
- Number of tiled translatable terms
- 26,244
- Number of tiled nontranslatable terms
- 2,688

#### Hamiltonian

- Baseline circuit depth
- 7.535×10^
^{8} - Baseline number of bands
- 16
- Baseline number of qubits
- 864
- Coulumb number of cluster sites
- 19
- Coulomb neighbor order
- 2
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 27
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 392
- Number of hopping terms
- 2,224
- Number of Majorana terms
- 2,349
- Number of Wannier tight binding
- 20
- Tau Coulomb terms consistent
- 6.309×10^
^{-1} - Tau hop matrix consistent
- 3.271×10^
^{-3} - Threshold Coulomb terms
- 3.933×10^
^{0} - Threshold hop matrix
- 0.078248
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 5