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Cs3CdAs2

Alexandria ALEX

Alex-ID: agm005674801 · Space group: Ibam (#72)

Basic Information

Formula
Cs3CdAs2
Alex-ID
agm005674801
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
510.11
ų
Cell a
8.7490
Å
Cell b
7.4369
Å
Cell c
9.7174
Å
α angle
112.50
°
β angle
116.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3CdAs2
Cs
6.00 · 50.0%
Cd
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.2938
eV/atom
Corrected total energy
-29.1092
eV
Raw total energy
-29.1092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
13.8921
Total magnetisation
0.0269
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

Cs2As3 CsCdAs Cs4CdAs2

Computed at

2023-08-07 04:21:09.273123

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: agm005674801).

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 agm005674801
data_agm005674801
_cell_length_a     8.74902
_cell_length_b     7.43694
_cell_length_c     9.71736
_cell_angle_alpha  112.49872
_cell_angle_beta   116.75490
_cell_angle_gamma  90.00000
_cell_volume       510.10961
_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
  Cs1 Cs 0.37586 0.67764 0.35528 1.00000
  Cs2 Cs 0.62414 0.32236 0.64472 1.00000
  Cs3 Cs 0.02058 0.82236 0.64472 1.00000
  Cs4 Cs 0.97942 0.17764 0.35528 1.00000
  Cs5 Cs 0.50000 0.75000 0.00000 1.00000
  Cs6 Cs 0.50000 0.25000 0.00000 1.00000
  Cd1 Cd 0.00000 0.25000 0.00000 1.00000
  Cd2 Cd 0.00000 0.75000 0.00000 1.00000
  As1 As 0.26780 0.08899 0.17798 1.00000
  As2 As 0.73220 0.91101 0.82202 1.00000
  As3 As 0.08982 0.41101 0.82202 1.00000
  As4 As 0.91018 0.58899 0.17798 1.00000
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