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Cs(CuAs)2

Alexandria ALEX

Alex-ID: agm002918656 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs(CuAs)2
Alex-ID
agm002918656
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.26
ų
Cell a
4.6968
Å
Cell b
4.6968
Å
Cell c
7.0931
Å
α angle
70.67
°
β angle
70.67
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.2188
eV/atom
Formation energy
-0.0365
eV/atom
Corrected total energy
-18.6579
eV
Raw total energy
-18.6579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Cs2As3 Cs3As7 Cu

Computed at

2023-03-25 03:07:56.541300

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: agm002918656).

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 agm002918656
data_agm002918656
_cell_length_a     4.69682
_cell_length_b     4.69682
_cell_length_c     7.09311
_cell_angle_alpha  70.66547
_cell_angle_beta   70.66547
_cell_angle_gamma  90.00000
_cell_volume       138.26263
_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
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.30682 0.30682 0.38637 1.00000
  Cu2 Cu 0.69318 0.69318 0.61363 1.00000
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