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SbSe2

Alexandria ALEX

Alex-ID: agm005458102 · Space group: I4/mcm (#140)

Basic Information

Formula
SbSe2
Alex-ID
agm005458102
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
149.83
ų
Cell a
5.8140
Å
Cell b
5.8140
Å
Cell c
5.8140
Å
α angle
112.84
°
β angle
112.84
°
γ angle
102.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbSe2
Sb
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2839
eV/atom
Formation energy
0.0606
eV/atom
Corrected total energy
-21.8435
eV
Raw total energy
-21.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2420_spg140

Decomposition

Sb2Se3 Se

Computed at

2023-03-21 21:19:02.475235

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: agm005458102).

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 agm005458102
data_agm005458102
_cell_length_a     5.81403
_cell_length_b     5.81403
_cell_length_c     5.81403
_cell_angle_alpha  112.84092
_cell_angle_beta   112.84092
_cell_angle_gamma  102.92364
_cell_volume       149.83144
_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 0.75000 0.75000 0.00000 1.00000
  Sb2 Sb 0.25000 0.25000 0.00000 1.00000
  Se1 Se 0.35437 0.14563 0.50000 1.00000
  Se2 Se 0.64563 0.85437 0.50000 1.00000
  Se3 Se 0.14563 0.64563 0.79126 1.00000
  Se4 Se 0.85437 0.35437 0.20874 1.00000
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