Nb2O5
Nb2O5 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 0–33°. The Nb(1)–O(2) bond length is 1.92 Å. There is one shorter (1.80 Å) and one longer (2.22 Å) Nb(1)–O(1) bond length. There are two shorter (2.01 Å) and one longer (2.21 Å) Nb(1)–O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb(1) atoms.
Highlights
Qubits | Depth | |
|---|---|---|
Baseline | 4,050 | 8.379×10^10 |
Phasecraft | 5,164 | 40,481 |
Applications | Batteries Catalysis Microelectronics Photovoltaics Sensors | |
Material info
- Name
- Nb2O5
- Materials Project ID
- mp-1595
- Number of atoms
- 7
- Spacegroup
- C2/m
Density Functional Theory
- Kohn-Sham electrons
- 48
- Kohn-Sham electrons occupied
- 28
- Pseudo family
- ONCVPSP
Circuitry
- Circuit depth
- 40,481
- Number of interactions
- 365,590
- Number of modes
- 5,100
- Number of qubits
- 5,164
- Number of two-qubit gates
- 6,761,118
Encoding
- Number of groups
- 75
- Modes per group
- 68
- Translatable
- 8,018
- Non-translatable
- 1,472
- Tiled translatable
- 334,390
- Tiled nontranslatable
- 31,200
- System dimensions
- [5, 5, 3]
Wannier Functions
- Final spread
- 6.613×10^-1
- Final variance
- 6.057×10^-2
- Number of iterations
- 10,000
- Number of Wannier functions
- 34
- Spread difference
- 9.803×10^-8
Compilation
- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 39,218
- Number of nontranslatable terms
- 1,472
- Number of translatable terms
- 8,018
- Number of tiled translatable terms
- 334,390
- Number of tiled nontranslatable terms
- 31,200
Hamiltonian
- Baseline circuit depth
- 8.379×10^10
- Baseline number of bands
- 27
- Baseline number of qubits
- 4,050
- Coulumb number of cluster sites
- 19
- Coulomb neighbor order
- 4
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 29
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 6,792
- Number of hopping terms
- 7,792
- Number of Majorana terms
- 9,643
- Number of Wannier tight binding
- 34
- Tau Coulomb terms consistent
- 2.511×10^-1
- Tau hop matrix consistent
- 2.056×10^-3
- Threshold Coulomb terms
- 1.647×10^0
- Threshold hop matrix
- 0.029805
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 9
