Navigation

HEAS Data Platform · Materials Science Database

Cd2Sb

Alexandria ALEX

Alex-ID: agm005482227 · Space group: Cm (#8)

Basic Information

Formula
Cd2Sb
Alex-ID
agm005482227
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
163.49
ų
Cell a
7.4677
Å
Cell b
7.4677
Å
Cell c
7.0647
Å
α angle
77.02
°
β angle
77.02
°
γ angle
25.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Sb
Cd
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-11.7180
eV
Raw total energy
-11.7180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
1.5122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3115_spg8

Decomposition

CdSb Cd

Computed at

2023-03-19 08:42:36.041068

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: agm005482227).

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 agm005482227
data_agm005482227
_cell_length_a     7.46773
_cell_length_b     7.46773
_cell_length_c     7.06465
_cell_angle_alpha  77.01884
_cell_angle_beta   77.01884
_cell_angle_gamma  25.24184
_cell_volume       163.49473
_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
  Cd1 Cd 0.02278 0.02278 0.85077 1.00000
  Cd2 Cd 0.39571 0.39571 0.15096 1.00000
  Cd3 Cd 0.71241 0.71241 0.74266 1.00000
  Cd4 Cd 0.59508 0.59508 0.46151 1.00000
  Sb1 Sb 0.90458 0.90458 0.51494 1.00000
  Sb2 Sb 0.20278 0.20278 0.11249 1.00000
Get direct link