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SrVO3

SrVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent V(1)O6 octahedra. All Sr(1)–O(1) bond lengths are 2.76 Å. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All V(1)–O(1) bond lengths are 1.95 Å. O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent V(1) atoms.

Highlights

Qubits
Depth
Baseline
8646.694×10^8
Phasecraft
180884
Applications
Batteries
Fuel cells

Material info

Name
SrVO3
Materials Project ID
mp-18717
Number of atoms
5
Spacegroup
Pm-3m

Density Functional Theory

Kohn-Sham electrons
40
Kohn-Sham electrons occupied
23
Pseudo family
ONCVPSP

Circuitry

Circuit depth
884
Number of interactions
3,447
Number of modes
162
Number of qubits
180
Number of two-qubit gates
7,507

Encoding

Number of groups
27
Modes per group
6
Translatable
309
Non-translatable
48
Tiled translatable
3,159
Tiled nontranslatable
288
System dimensions
[3, 3, 3]

Wannier Functions

Final spread
5.438×10^-1
Final variance
1.043×10^-1
Number of iterations
2,122
Number of Wannier functions
3
Spread difference
9.972×10^-8

Compilation

Algorithm
VQE
Detail
Splitting onsite/NN from NNN+ terms
Number of interactions
3,447
Number of nontranslatable terms
48
Number of translatable terms
309
Number of tiled translatable terms
3,159
Number of tiled nontranslatable terms
288

Hamiltonian

Baseline circuit depth
6.694×10^8
Baseline number of bands
16
Baseline number of qubits
864
Coulumb number of cluster sites
19
Coulomb neighbor order
1
Coulomb symmetry checks
true
Hop number of cluster sites
19
Interaction motif neighbor order
1
Number of Coulomb terms
924
Number of hopping terms
126
Number of Majorana terms
394
Number of Wannier tight binding
3
Tau Coulomb terms consistent
1.743×10^-1
Tau hop matrix consistent
8.344×10^-4
Threshold Coulomb terms
7.33×10^-1
Threshold hop matrix
0.010843
Tolerance
0.5
Use interaction
1
Energy window
Distance method
MaxDist
Hop matrix neighbor order
2

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