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As2Se3

Alexandria ALEX

Alex-ID: agm005508154 · Space group: Fdd2 (#43)

Basic Information

Formula
As2Se3
Alex-ID
agm005508154
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
263.88
ų
Cell a
8.5040
Å
Cell b
7.0634
Å
Cell c
7.0041
Å
α angle
74.39
°
β angle
53.12
°
γ angle
52.49
°

Composition

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

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.0245
eV/atom
Corrected total energy
-39.7863
eV
Raw total energy
-39.7863
eV

Electronic Structure

Indirect band gap
0.8127
eV
Direct band gap
0.8243
eV
DOS at Fermi level
-0.0584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_10_spg43

Decomposition

As2Se3

Computed at

2023-03-20 21:40:15.711340

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: agm005508154).

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 agm005508154
data_agm005508154
_cell_length_a     8.50403
_cell_length_b     7.06341
_cell_length_c     7.00413
_cell_angle_alpha  74.38647
_cell_angle_beta   53.12497
_cell_angle_gamma  52.48856
_cell_volume       263.87616
_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 0.35227 0.75905 0.40368 1.00000
  As2 As 0.48500 0.40368 0.75905 1.00000
  As3 As 0.49095 0.89773 0.76500 1.00000
  As4 As 0.84632 0.76500 0.89773 1.00000
  Se1 Se 0.72235 0.56752 0.38611 1.00000
  Se2 Se 0.32402 0.38611 0.56752 1.00000
  Se3 Se 0.68248 0.52765 0.92598 1.00000
  Se4 Se 0.86389 0.92598 0.52765 1.00000
  Se5 Se 0.11636 0.88364 0.88364 1.00000
  Se6 Se 0.36636 0.13364 0.13364 1.00000
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