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Sb3Se

Alexandria ALEX

Alex-ID: agm005492900 · Space group: Cmcm (#63)

Basic Information

Formula
Sb3Se
Alex-ID
agm005492900
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
232.45
ų
Cell a
6.1406
Å
Cell b
6.1406
Å
Cell c
6.1648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb3Se
Sb
6.00 · 75.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
0.0024
eV/atom
Corrected total energy
-31.6966
eV
Raw total energy
-31.6966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
5.1977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_156_spg166

Decomposition

Sb2Se3 Sb

Computed at

2023-03-19 04:11:25.440257

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: agm005492900).

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 agm005492900
data_agm005492900
_cell_length_a     6.14056
_cell_length_b     6.14056
_cell_length_c     6.16482
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.67071
_cell_volume       232.44959
_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 0.24092 0.75908 0.75000 1.00000
  Sb2 Sb 0.75908 0.24092 0.25000 1.00000
  Sb3 Sb 0.75837 0.74561 0.75000 1.00000
  Sb4 Sb 0.24163 0.25439 0.25000 1.00000
  Sb5 Sb 0.74561 0.75837 0.25000 1.00000
  Sb6 Sb 0.25439 0.24163 0.75000 1.00000
  Se1 Se 0.72763 0.27237 0.75000 1.00000
  Se2 Se 0.27237 0.72763 0.25000 1.00000
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