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Cs(AgAs)2

Alexandria ALEX

Alex-ID: agm002956864 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs(AgAs)2
Alex-ID
agm002956864
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
252.02
ų
Cell a
8.9209
Å
Cell b
8.9209
Å
Cell c
3.1668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(AgAs)2
Cs
2.00 · 20.0%
As
4.00 · 40.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4197
eV/atom
Formation energy
0.1643
eV/atom
Corrected total energy
-30.0726
eV
Raw total energy
-30.0726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Cs2As3 Cs3As7 Ag

Computed at

2017-11-02 18:10:26

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: agm002956864).

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 agm002956864
data_agm002956864
_cell_length_a     8.92089
_cell_length_b     8.92089
_cell_length_c     3.16683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.02352
_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
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  As1 As 0.36140 0.86140 0.00000 1.00000
  As2 As 0.86140 0.63860 0.00000 1.00000
  As3 As 0.63860 0.13860 0.00000 1.00000
  As4 As 0.13860 0.36140 0.00000 1.00000
  Ag1 Ag 0.12796 0.62796 0.50000 1.00000
  Ag2 Ag 0.62796 0.87204 0.50000 1.00000
  Ag3 Ag 0.87204 0.37204 0.50000 1.00000
  Ag4 Ag 0.37204 0.12796 0.50000 1.00000
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