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Cs(AsSe)2

Alexandria ALEX

Alex-ID: agm005407716 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs(AsSe)2
Alex-ID
agm005407716
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.09
ų
Cell a
6.0855
Å
Cell b
6.0855
Å
Cell c
6.0855
Å
α angle
126.42
°
β angle
126.42
°
γ angle
79.19
°

Composition

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

Energy & Stability

Energy above hull
0.3684
eV/atom
Formation energy
-0.1487
eV/atom
Corrected total energy
-17.8802
eV
Raw total energy
-17.8802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

CsAs2Se3 Cs5As5Se9 As

Computed at

2023-03-17 09:53:15.319037

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: agm005407716).

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 agm005407716
data_agm005407716
_cell_length_a     6.08547
_cell_length_b     6.08547
_cell_length_c     6.08547
_cell_angle_alpha  126.42447
_cell_angle_beta   126.42447
_cell_angle_gamma  79.19162
_cell_volume       141.09083
_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 0.64234 0.64234 0.00000 1.00000
  As2 As 0.35766 0.35766 0.00000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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