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Cs2VCuO4

Alexandria ALEX

Alex-ID: agm004768005 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2VCuO4
Alex-ID
agm004768005
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
340.27
ų
Cell a
4.9613
Å
Cell b
6.8072
Å
Cell c
11.0999
Å
α angle
85.33
°
β angle
77.09
°
γ angle
68.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2VCuO4
Cs
4.00 · 25.0%
V
2.00 · 12.5%
Cu
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-1.9488
eV/atom
Corrected total energy
-100.8300
eV
Raw total energy
-91.8477
eV

Electronic Structure

Indirect band gap
2.1880
eV
Direct band gap
2.3608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1301
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Cs4V2O7 Cu CuO

Computed at

2022-07-19 04:06:11.226201

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: agm004768005).

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 agm004768005
data_agm004768005
_cell_length_a     4.96132
_cell_length_b     6.80723
_cell_length_c     11.09993
_cell_angle_alpha  85.32860
_cell_angle_beta   77.08625
_cell_angle_gamma  68.62839
_cell_volume       340.26857
_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 0.17122 0.00000 0.65757 1.00000
  Cs2 Cs 0.82878 1.00000 0.34243 1.00000
  Cs3 Cs 0.57878 0.50000 0.84243 1.00000
  Cs4 Cs 0.92122 0.50000 0.15757 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.32905 0.83527 0.09247 1.00000
  O2 O 0.25679 0.16473 0.90753 1.00000
  O3 O 0.83568 0.83527 0.90753 1.00000
  O4 O 0.57848 0.16473 0.09247 1.00000
  O5 O 0.42095 0.66473 0.40753 1.00000
  O6 O 0.49321 0.33527 0.59247 1.00000
  O7 O 0.91432 0.66473 0.59247 1.00000
  O8 O 0.17152 0.33527 0.40753 1.00000
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