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CsAs2(H3Se)2

Alexandria ALEX

Alex-ID: agm007531291 · Space group: P-1 (#2)

Basic Information

Formula
CsAs2(H3Se)2
Alex-ID
agm007531291
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
275.66
ų
Cell a
5.6153
Å
Cell b
5.3585
Å
Cell c
10.3756
Å
α angle
89.71
°
β angle
67.06
°
γ angle
105.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAs2(H3Se)2
Cs
1.00 · 9.1%
As
2.00 · 18.2%
H
6.00 · 54.5%
Se
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.1856
eV/atom
Corrected total energy
-38.6173
eV
Raw total energy
-38.6173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_1168_spg2

Decomposition

CsAs2Se3 CsH3Se AsH9 AsH

Computed at

2024-02-13 10:54:31

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: agm007531291).

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 agm007531291
data_agm007531291
_cell_length_a     5.61527
_cell_length_b     5.35854
_cell_length_c     10.37557
_cell_angle_alpha  89.70773
_cell_angle_beta   67.05737
_cell_angle_gamma  105.03944
_cell_volume       275.66439
_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 0.50000 0.00000 0.50000 1.00000
  As1 As 0.98871 0.12305 0.88850 1.00000
  As2 As 0.01129 0.87695 0.11150 1.00000
  H1 H 0.18288 0.49789 0.27922 1.00000
  H2 H 0.69999 0.79076 0.17954 1.00000
  H3 H 0.98248 0.86746 0.82036 1.00000
  H4 H 0.30001 0.20924 0.82046 1.00000
  H5 H 0.01752 0.13254 0.17964 1.00000
  H6 H 0.81712 0.50211 0.72078 1.00000
  Se1 Se 0.00277 0.64786 0.36537 1.00000
  Se2 Se 0.99723 0.35214 0.63463 1.00000
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