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CdAs2

Alexandria ALEX

Alex-ID: agm005481273 · Space group: C2/m (#12)

Basic Information

Formula
CdAs2
Alex-ID
agm005481273
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.73
ų
Cell a
5.7191
Å
Cell b
5.7191
Å
Cell c
9.3707
Å
α angle
55.62
°
β angle
55.62
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAs2
Cd
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
0.0850
eV/atom
Corrected total energy
-19.9351
eV
Raw total energy
-19.9351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1391
eV
DOS at Fermi level
1.7847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_145_spg12

Decomposition

CdAs2

Computed at

2023-03-18 05:53:22.015737

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: agm005481273).

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 agm005481273
data_agm005481273
_cell_length_a     5.71912
_cell_length_b     5.71912
_cell_length_c     9.37067
_cell_angle_alpha  55.62072
_cell_angle_beta   55.62072
_cell_angle_gamma  36.85466
_cell_volume       147.72691
_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 0.99846 0.99846 0.34232 1.00000
  Cd2 Cd 0.00154 0.00154 0.65768 1.00000
  As1 As 0.22949 0.22949 0.71189 1.00000
  As2 As 0.64098 0.64098 0.93729 1.00000
  As3 As 0.77051 0.77051 0.28811 1.00000
  As4 As 0.35902 0.35902 0.06271 1.00000
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