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AsHSe4

Alexandria ALEX

Alex-ID: agm003753530 · Space group: P-1 (#2)

Basic Information

Formula
AsHSe4
Alex-ID
agm003753530
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
434.96
ų
Cell a
5.1276
Å
Cell b
5.0752
Å
Cell c
18.3810
Å
α angle
108.80
°
β angle
105.35
°
γ angle
89.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsHSe4
As
2.00 · 16.7%
H
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1837
eV/atom
Formation energy
0.1091
eV/atom
Corrected total energy
-42.3945
eV
Raw total energy
-42.3945
eV

Electronic Structure

Indirect band gap
0.1877
eV
Direct band gap
0.3332
eV
DOS at Fermi level
0.3876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1771_spg2

Decomposition

H2Se Se As2Se3

Computed at

2023-03-28 19:05:40.587928

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: agm003753530).

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 agm003753530
data_agm003753530
_cell_length_a     5.12764
_cell_length_b     5.07519
_cell_length_c     18.38101
_cell_angle_alpha  108.79630
_cell_angle_beta   105.34538
_cell_angle_gamma  89.75715
_cell_volume       434.96496
_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
  As1 As 0.96289 0.34007 0.26689 1.00000
  As2 As 0.03711 0.65993 0.73311 1.00000
  H1 H 0.37572 0.69606 0.40112 1.00000
  H2 H 0.62428 0.30394 0.59888 1.00000
  Se1 Se 0.32137 0.02399 0.75451 1.00000
  Se2 Se 0.02272 0.80565 0.02415 1.00000
  Se3 Se 0.20326 0.47097 0.40618 1.00000
  Se4 Se 0.47683 0.69432 0.97591 1.00000
  Se5 Se 0.67863 0.97601 0.24549 1.00000
  Se6 Se 0.79674 0.52903 0.59382 1.00000
  Se7 Se 0.97728 0.19435 0.97585 1.00000
  Se8 Se 0.52317 0.30568 0.02409 1.00000
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