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CsVCdO4

Alexandria ALEX

Alex-ID: agm063500538 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
CsVCdO4
Alex-ID
agm063500538
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
164.94
ų
Cell a
6.1587
Å
Cell b
6.1587
Å
Cell c
6.1587
Å
α angle
120.10
°
β angle
120.10
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsVCdO4
Cs
1.00 · 14.3%
V
1.00 · 14.3%
Cd
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-2.1331
eV/atom
Corrected total energy
-45.6633
eV
Raw total energy
-41.1721
eV

Electronic Structure

Indirect band gap
3.3968
eV
Direct band gap
3.4886
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABCD4_266_spg1

Decomposition

Cs2V2CdO7 CdO

Computed at

2025-04-18 20:17:29

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: agm063500538).

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 agm063500538
data_agm063500538
_cell_length_a     6.15874
_cell_length_b     6.15874
_cell_length_c     6.15874
_cell_angle_alpha  120.09721
_cell_angle_beta   120.09721
_cell_angle_gamma  89.83171
_cell_volume       164.93766
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  O1 O 0.72601 0.92068 0.37231 1.00000
  O2 O 0.64630 0.27399 0.19466 1.00000
  O3 O 0.54836 0.35370 0.62769 1.00000
  O4 O 0.07932 0.45164 0.80534 1.00000
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