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Sb(AsSe)2

Alexandria ALEX

Alex-ID: agm002957555 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sb(AsSe)2
Alex-ID
agm002957555
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
256.54
ų
Cell a
8.5743
Å
Cell b
8.5743
Å
Cell c
3.4894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb(AsSe)2
Sb
2.00 · 20.0%
As
4.00 · 40.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2481
eV/atom
Formation energy
0.0933
eV/atom
Corrected total energy
-39.8725
eV
Raw total energy
-39.8725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.6506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_191_spg127

Decomposition

As2Se3 As Sb2Se3

Computed at

2023-03-24 06:23:40.997521

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: agm002957555).

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 agm002957555
data_agm002957555
_cell_length_a     8.57432
_cell_length_b     8.57432
_cell_length_c     3.48942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.53855
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  As1 As 0.27484 0.77484 0.00000 1.00000
  As2 As 0.77484 0.72516 0.00000 1.00000
  As3 As 0.72516 0.22516 0.00000 1.00000
  As4 As 0.22516 0.27484 0.00000 1.00000
  Se1 Se 0.13356 0.63356 0.50000 1.00000
  Se2 Se 0.63356 0.86644 0.50000 1.00000
  Se3 Se 0.86644 0.36644 0.50000 1.00000
  Se4 Se 0.36644 0.13356 0.50000 1.00000
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