Navigation

HEAS Data Platform · Materials Science Database

Cs(CaAs)2

Alexandria ALEX

Alex-ID: agm005406967 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs(CaAs)2
Alex-ID
agm005406967
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.07
ų
Cell a
7.2250
Å
Cell b
7.2250
Å
Cell c
7.2250
Å
α angle
137.67
°
β angle
137.67
°
γ angle
61.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(CaAs)2
Cs
1.00 · 20.0%
Ca
2.00 · 40.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
-0.7352
eV/atom
Corrected total energy
-17.8353
eV
Raw total energy
-17.8353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1656
eV
DOS at Fermi level
3.1279
Total magnetisation
0.5392
μB

Additional Information

Prototype ID

AB2C2_1985_spg71

Decomposition

CaAs CsCaAs

Computed at

2023-03-17 11:03:16.763941

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: agm005406967).

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 agm005406967
data_agm005406967
_cell_length_a     7.22500
_cell_length_b     7.22500
_cell_length_c     7.22500
_cell_angle_alpha  137.67314
_cell_angle_beta   137.67314
_cell_angle_gamma  61.40397
_cell_volume       169.07298
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  As1 As 0.63162 0.63162 0.00000 1.00000
  As2 As 0.36838 0.36838 0.00000 1.00000
Get direct link