PbHfO3
PbHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one Pb cluster inside a HfO3 framework. In the Pb cluster, Pb(1) is bonded in a 12-coordinate geometry to atoms. In the HfO3 framework, Hf(1) is bonded to six equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra are not tilted. All Hf(1)–O(1) bond lengths are 2.08 Å. O(1) is bonded in a linear geometry to two equivalent Hf(1) atoms.
Highlights
Qubits | Depth | |
|---|---|---|
Baseline | 4,500 | 1.153×10^11 |
Phasecraft | 5,620 | 67,944 |
Applications | Batteries | |
Material info
- Name
- PbHfO3
- Materials Project ID
- mp-22535
- Number of atoms
- 5
- Spacegroup
- Pm-3m
Density Functional Theory
- Kohn-Sham electrons
- 42
- Kohn-Sham electrons occupied
- 22
- Pseudo family
- ONCVPSP
Circuitry
- Circuit depth
- 67,944
- Number of interactions
- 296,555
- Number of modes
- 5,500
- Number of qubits
- 5,620
- Number of two-qubit gates
- 13,914,103
Encoding
- Number of groups
- 125
- Modes per group
- 44
- Translatable
- 2,947
- Non-translatable
- 2,752
- Tiled translatable
- 192,575
- Tiled nontranslatable
- 103,980
- System dimensions
- [5, 5, 5]
Wannier Functions
- Final spread
- 7.743×10^-1
- Final variance
- 2.179×10^-1
- Number of iterations
- 10,000
- Number of Wannier functions
- 22
- Spread difference
- 2.485×10^-7
Compilation
- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 106,927
- Number of nontranslatable terms
- 2,752
- Number of translatable terms
- 2,947
- Number of tiled translatable terms
- 192,575
- Number of tiled nontranslatable terms
- 103,980
Hamiltonian
- Baseline circuit depth
- 1.153×10^11
- Baseline number of bands
- 18
- Baseline number of qubits
- 4,500
- Coulumb number of cluster sites
- 19
- Coulomb neighbor order
- 1
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 81
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 76
- Number of hopping terms
- 5,680
- Number of Majorana terms
- 5,700
- Number of Wannier tight binding
- 22
- Tau Coulomb terms consistent
- 7.855×10^-1
- Tau hop matrix consistent
- 9.665×10^-4
- Threshold Coulomb terms
- 4.82×10^0
- Threshold hop matrix
- 0.024619
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 6
