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CsVCuO4

Alexandria ALEX

Alex-ID: agm005049596 · Space group: P2_1/m (#11)

Basic Information

Formula
CsVCuO4
Alex-ID
agm005049596
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
255.32
ų
Cell a
5.3537
Å
Cell b
5.7896
Å
Cell c
8.8172
Å
α angle
90.00
°
β angle
110.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsVCuO4
Cs
2.00 · 14.3%
V
2.00 · 14.3%
Cu
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-1.8825
eV/atom
Corrected total energy
-94.2911
eV
Raw total energy
-85.3087
eV

Electronic Structure

Indirect band gap
0.5079
eV
Direct band gap
0.5147
eV
DOS at Fermi level
-0.2136
Total magnetisation
2.0067
μB

Additional Information

Prototype ID

ABCD4_668_spg11

Decomposition

CsVO3 CuO

Computed at

2022-07-16 10:34:31.640452

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005049596).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005049596
data_agm005049596
_cell_length_a     5.35373
_cell_length_b     5.78958
_cell_length_c     8.81720
_cell_angle_alpha  90.00000
_cell_angle_beta   110.89878
_cell_angle_gamma  90.00000
_cell_volume       255.31712
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.55448 0.75000 0.84389 1.00000
  Cs2 Cs 0.44552 0.25000 0.15611 1.00000
  V1 V 0.17561 0.75000 0.29941 1.00000
  V2 V 0.82439 0.25000 0.70059 1.00000
  Cu1 Cu 0.90942 0.75000 0.49677 1.00000
  Cu2 Cu 0.09058 0.25000 0.50323 1.00000
  O1 O 0.00698 0.48917 0.65471 1.00000
  O2 O 0.99302 0.98917 0.34529 1.00000
  O3 O 0.99302 0.51083 0.34529 1.00000
  O4 O 0.00698 0.01083 0.65471 1.00000
  O5 O 0.15620 0.75000 0.10387 1.00000
  O6 O 0.84380 0.25000 0.89613 1.00000
  O7 O 0.50025 0.75000 0.42386 1.00000
  O8 O 0.49975 0.25000 0.57614 1.00000
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