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Ga5(AsSe)3

Alexandria ALEX

Alex-ID: agm005686971 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ga5(AsSe)3
Alex-ID
agm005686971
Elements
3
Sites
11
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
275.29
ų
Cell a
4.0053
Å
Cell b
5.7297
Å
Cell c
11.9955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5(AsSe)3
Ga
5.00 · 45.5%
As
3.00 · 27.3%
Se
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.4517
eV/atom
Corrected total energy
-44.5352
eV
Raw total energy
-44.5352
eV

Electronic Structure

Indirect band gap
0.2899
eV
Direct band gap
0.2905
eV
DOS at Fermi level
0.3249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_11_spg25

Decomposition

Ga2Se3 GaAs

Computed at

2023-06-22 22:29:40.663896

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: agm005686971).

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 agm005686971
data_agm005686971
_cell_length_a     4.00529
_cell_length_b     5.72973
_cell_length_c     11.99547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.28673
_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
  Ga1 Ga 0.00000 0.00082 0.15899 1.00000
  Ga2 Ga 0.00000 0.00082 0.84101 1.00000
  Ga3 Ga 0.00000 0.00977 0.50000 1.00000
  Ga4 Ga 0.50000 0.50630 0.66875 1.00000
  Ga5 Ga 0.50000 0.50630 0.33125 1.00000
  As1 As 0.00000 0.25289 0.67147 1.00000
  As2 As 0.50000 0.75614 0.50000 1.00000
  As3 As 0.00000 0.25289 0.32853 1.00000
  Se1 Se 0.50000 0.73334 0.15636 1.00000
  Se2 Se 0.00000 0.24739 0.00000 1.00000
  Se3 Se 0.50000 0.73334 0.84364 1.00000
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