Navigation

HEAS Data Platform · Materials Science Database

As4Se

Alexandria ALEX

Alex-ID: agm005413078 · Space group: I4/mmm (#139)

Basic Information

Formula
As4Se
Alex-ID
agm005413078
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.53
ų
Cell a
5.5321
Å
Cell b
5.5321
Å
Cell c
5.5321
Å
α angle
125.78
°
β angle
125.78
°
γ angle
80.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4Se
As
4.00 · 80.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2860
eV/atom
Formation energy
0.2443
eV/atom
Corrected total energy
-20.8670
eV
Raw total energy
-20.8670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0677
eV
DOS at Fermi level
1.8726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_42_spg12

Decomposition

As2Se3 As

Computed at

2023-03-17 10:02:03.666874

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: agm005413078).

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 agm005413078
data_agm005413078
_cell_length_a     5.53213
_cell_length_b     5.53213
_cell_length_c     5.53213
_cell_angle_alpha  125.78366
_cell_angle_beta   125.78366
_cell_angle_gamma  80.24400
_cell_volume       107.52707
_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 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  As3 As 0.65116 0.65116 0.00000 1.00000
  As4 As 0.34884 0.34884 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
Get direct link