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CdAs

Alexandria ALEX

Alex-ID: agm004468630 · Space group: Pmn2_1 (#31)

Basic Information

Formula
CdAs
Alex-ID
agm004468630
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
310.53
ų
Cell a
13.6955
Å
Cell b
4.7881
Å
Cell c
4.7356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAs
Cd
6.00 · 50.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-33.0881
eV
Raw total energy
-33.0881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2291_spg31

Decomposition

CdAs2 Cd3As2

Computed at

2022-05-29 11:36:16.882699

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: agm004468630).

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 agm004468630
data_agm004468630
_cell_length_a     13.69550
_cell_length_b     4.78805
_cell_length_c     4.73556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.53311
_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 0.86434 0.96951 0.04839 1.00000
  Cd2 Cd 0.63566 0.03049 0.54839 1.00000
  Cd3 Cd 0.13566 0.96951 0.04839 1.00000
  Cd4 Cd 0.36434 0.03049 0.54839 1.00000
  Cd5 Cd 0.00000 0.51209 0.67702 1.00000
  Cd6 Cd 0.50000 0.48791 0.17702 1.00000
  As1 As 0.78979 0.46706 0.89279 1.00000
  As2 As 0.71021 0.53294 0.39279 1.00000
  As3 As 0.21021 0.46706 0.89279 1.00000
  As4 As 0.28979 0.53294 0.39279 1.00000
  As5 As 0.00000 0.01252 0.44260 1.00000
  As6 As 0.50000 0.98748 0.94260 1.00000
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