Fe2O3
Fe2O3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to twelve equivalent O(1) atoms to form FeO12 cuboctahedra that share corners with twelve equivalent Fe(1)O12 cuboctahedra, faces with six equivalent Fe(1)O12 cuboctahedra, and faces with eight equivalent Fe(2)O6 octahedra. All Fe(1)–O(1) bond lengths are 2.68 Å. In the second Fe site, Fe(2) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra and faces with eight equivalent Fe(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Fe(2)–O(1) bond lengths are 1.89 Å. O(1) is bonded in a distorted linear geometry to two equivalent Fe(2) and four equivalent Fe(1) atoms.
Highlights
Qubits | Depth | |
|---|---|---|
Baseline | 1,134 | 1.731×10^9 |
Phasecraft | 1,638 | 35,273 |
Applications | Catalysis Microelectronics Hydrogen Photovoltaics Batteries | |
Material info
- Name
- Fe2O3
- Materials Project ID
- mp-1068212
- Number of atoms
- 5
- Spacegroup
- Pm-3m
Density Functional Theory
- Kohn-Sham electrons
- 45
- Kohn-Sham electrons occupied
- 29
- Pseudo family
- ONCVPSP
Circuitry
- Circuit depth
- 35,273
- Number of interactions
- 49,406
- Number of modes
- 1,620
- Number of qubits
- 1,638
- Number of two-qubit gates
- 1,814,586
Encoding
- Number of groups
- 27
- Modes per group
- 60
- Translatable
- 2,842
- Non-translatable
- 1,760
- Tiled translatable
- 39,438
- Tiled nontranslatable
- 9,968
- System dimensions
- [3, 3, 3]
Wannier Functions
- Final spread
- 4.365×10^-1
- Final variance
- 1.776×10^-1
- Number of iterations
- 3,563
- Number of Wannier functions
- 30
- Spread difference
- 8.553×10^-8
Compilation
- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 12,810
- Number of nontranslatable terms
- 1,760
- Number of translatable terms
- 2,842
- Number of tiled translatable terms
- 39,438
- Number of tiled nontranslatable terms
- 9,968
Hamiltonian
- Baseline circuit depth
- 1.731×10^9
- Baseline number of bands
- 21
- Baseline number of qubits
- 1,134
- Coulumb number of cluster sites
- 11
- Coulomb neighbor order
- 2
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 27
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 72
- Number of hopping terms
- 4,584
- Number of Majorana terms
- 4,603
- Number of Wannier tight binding
- 30
- Tau Coulomb terms consistent
- 7.288×10^-1
- Tau hop matrix consistent
- 2.058×10^-3
- Threshold Coulomb terms
- 7.073×10^0
- Threshold hop matrix
- 0.046778
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 9
