Navigation

HEAS Data Platform · Materials Science Database

Ce5V3Cd

Alexandria ALEX

Alex-ID: agm072465261 · Space group: P6/mmm (#191)

Basic Information

Formula
Ce5V3Cd
Alex-ID
agm072465261
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
204.34
ų
Cell a
5.3853
Å
Cell b
5.3853
Å
Cell c
8.1300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5V3Cd
Ce
5.00 · 55.6%
V
3.00 · 33.3%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2767
eV/atom
Formation energy
0.2351
eV/atom
Corrected total energy
-55.8329
eV
Raw total energy
-55.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
18.9520
Total magnetisation
0.1407
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Ce2Cd3 Ce V

Computed at

2025-02-17 18:40:34

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: agm072465261).

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 agm072465261
data_agm072465261
_cell_length_a     5.38528
_cell_length_b     5.38528
_cell_length_c     8.12995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.92722
_cell_volume       204.33962
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.83353 0.16647 0.82722 1.00000
  Ce3 Ce 0.16647 0.83353 0.17278 1.00000
  Ce4 Ce 0.16647 0.83353 0.82722 1.00000
  Ce5 Ce 0.83353 0.16647 0.17278 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
Get direct link