BaNiO3
BaNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. All Ba(1)–O(1) bond lengths are 2.85 Å. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Ni(1)–O(1) bond lengths are 2.02 Å. O(1) is bonded to four equivalent Ba(1) and two equivalent Ni(1) atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0–60°.
Highlights
Qubits | Depth | |
|---|---|---|
Baseline | 864 | 7.535×10^8 |
Phasecraft | 1,368 | 46,837 |
Applications | Batteries Catalysis Fuel cells | |
Material info
- Name
- BaNiO3
- Materials Project ID
- mp-1120765
- Number of atoms
- 5
- Spacegroup
- Pm-3m
Density Functional Theory
- Kohn-Sham electrons
- 43
- Kohn-Sham electrons occupied
- 23
- Pseudo family
- ONCVPSP
Circuitry
- Circuit depth
- 46,837
- Number of interactions
- 50,633
- Number of modes
- 1,350
- Number of qubits
- 1,368
- Number of two-qubit gates
- 1,976,335
Encoding
- Number of groups
- 27
- Modes per group
- 50
- Translatable
- 2,977
- Non-translatable
- 2,336
- Tiled translatable
- 37,449
- Tiled nontranslatable
- 13,184
- System dimensions
- [3, 3, 3]
Wannier Functions
- Final spread
- 5.392×10^-1
- Final variance
- 2.418×10^-1
- Number of iterations
- 10,000
- Number of Wannier functions
- 25
- Spread difference
- 6.326×10^-7
Compilation
- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 16,161
- Number of nontranslatable terms
- 2,336
- Number of translatable terms
- 2,977
- Number of tiled translatable terms
- 37,449
- Number of tiled nontranslatable terms
- 13,184
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
- 44
- Number of hopping terms
- 5,302
- Number of Majorana terms
- 5,316
- Number of Wannier tight binding
- 25
- Tau Coulomb terms consistent
- 7.04×10^-1
- Tau hop matrix consistent
- 9.603×10^-4
- Threshold Coulomb terms
- 7.396×10^0
- Threshold hop matrix
- 0.025061
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 5
