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Cd(SbAs)2

Alexandria ALEX

Alex-ID: agm005830751 · Space group: C2/m (#12)

Basic Information

Formula
Cd(SbAs)2
Alex-ID
agm005830751
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.07
ų
Cell a
5.1943
Å
Cell b
5.1941
Å
Cell c
5.4145
Å
α angle
82.97
°
β angle
82.96
°
γ angle
102.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(SbAs)2
Cd
1.00 · 20.0%
Sb
2.00 · 40.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
0.1193
eV/atom
Corrected total energy
-17.8711
eV
Raw total energy
-17.8711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
2.2903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_950_spg1

Decomposition

Sb CdAs2

Computed at

2023-08-03 09:51:18.392591

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: agm005830751).

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 agm005830751
data_agm005830751
_cell_length_a     5.19434
_cell_length_b     5.19413
_cell_length_c     5.41451
_cell_angle_alpha  82.96535
_cell_angle_beta   82.96443
_cell_angle_gamma  102.14889
_cell_volume       140.07259
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.77028 0.22971 0.50000 1.00000
  Sb2 Sb 0.22972 0.77029 0.50000 1.00000
  As1 As 0.40596 0.40596 0.82281 1.00000
  As2 As 0.59404 0.59404 0.17719 1.00000
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