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Cd2As

Alexandria ALEX

Alex-ID: agm005459156 · Space group: I4/mcm (#140)

Basic Information

Formula
Cd2As
Alex-ID
agm005459156
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
140.96
ų
Cell a
5.7598
Å
Cell b
5.7598
Å
Cell c
5.7598
Å
α angle
116.77
°
β angle
116.77
°
γ angle
95.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2As
Cd
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
0.0709
eV/atom
Corrected total energy
-12.5677
eV
Raw total energy
-12.5677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0728
eV
DOS at Fermi level
2.3375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

Cd3As2 Cd

Computed at

2023-03-18 05:50:22.057973

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: agm005459156).

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 agm005459156
data_agm005459156
_cell_length_a     5.75985
_cell_length_b     5.75985
_cell_length_c     5.75985
_cell_angle_alpha  116.76928
_cell_angle_beta   116.76928
_cell_angle_gamma  95.69324
_cell_volume       140.96423
_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 0.31597 0.81597 0.13194 1.00000
  Cd2 Cd 0.68403 0.18403 0.86806 1.00000
  Cd3 Cd 0.18403 0.31597 0.50000 1.00000
  Cd4 Cd 0.81597 0.68403 0.50000 1.00000
  As1 As 0.25000 0.25000 0.00000 1.00000
  As2 As 0.75000 0.75000 0.00000 1.00000
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