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As2Se3

Alexandria ALEX

Alex-ID: agm009293372 · Space group: C2/m (#12)

Basic Information

Formula
As2Se3
Alex-ID
agm009293372
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.21
ų
Cell a
10.4185
Å
Cell b
10.4185
Å
Cell c
6.6843
Å
α angle
83.69
°
β angle
83.69
°
γ angle
20.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2Se3
As
4.00 · 40.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.1151
eV/atom
Corrected total energy
-40.6925
eV
Raw total energy
-40.6925
eV

Electronic Structure

Indirect band gap
0.5530
eV
Direct band gap
0.8590
eV
DOS at Fermi level
-0.1002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_68_spg12

Decomposition

As2Se3

Computed at

2024-10-15 19:22:00.264593

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: agm009293372).

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 agm009293372
data_agm009293372
_cell_length_a     10.41855
_cell_length_b     10.41855
_cell_length_c     6.68429
_cell_angle_alpha  83.69229
_cell_angle_beta   83.69229
_cell_angle_gamma  20.98490
_cell_volume       258.20940
_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 0.82916 0.82916 0.54362 1.00000
  As2 As 0.34790 0.34790 0.05418 1.00000
  As3 As 0.17084 0.17084 0.45638 1.00000
  As4 As 0.65210 0.65210 0.94582 1.00000
  Se1 Se 0.91302 0.91302 0.86370 1.00000
  Se2 Se 0.59158 0.59158 0.64081 1.00000
  Se3 Se 0.08698 0.08698 0.13630 1.00000
  Se4 Se 0.75151 0.75151 0.25695 1.00000
  Se5 Se 0.24849 0.24849 0.74305 1.00000
  Se6 Se 0.40842 0.40842 0.35919 1.00000
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