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InSbSe

Alexandria ALEX

Alex-ID: agm002018983 · Space group: Cm (#8)

Basic Information

Formula
InSbSe
Alex-ID
agm002018983
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
338.60
ų
Cell a
6.3417
Å
Cell b
4.1078
Å
Cell c
13.0329
Å
α angle
90.00
°
β angle
94.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSbSe
In
4.00 · 33.3%
Sb
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.1699
eV/atom
Corrected total energy
-43.5689
eV
Raw total energy
-43.5689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1290
eV
DOS at Fermi level
4.0518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4768_spg12

Decomposition

Sb InSe

Computed at

2021-11-13 06:25:02.725720

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: agm002018983).

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 agm002018983
data_agm002018983
_cell_length_a     6.34166
_cell_length_b     4.10778
_cell_length_c     13.03287
_cell_angle_alpha  90.00000
_cell_angle_beta   94.19789
_cell_angle_gamma  90.00000
_cell_volume       338.59694
_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
  In1 In 0.22036 0.00000 0.49578 1.00000
  In2 In 0.22036 0.50000 0.99578 1.00000
  In3 In 0.70027 0.00000 0.83743 1.00000
  In4 In 0.70027 0.50000 0.33743 1.00000
  Sb1 Sb 0.63405 0.00000 0.16853 1.00000
  Sb2 Sb 0.63405 0.50000 0.66853 1.00000
  Sb3 Sb 0.18665 0.00000 0.16602 1.00000
  Sb4 Sb 0.18665 0.50000 0.66602 1.00000
  Se1 Se 0.66143 0.00000 0.47806 1.00000
  Se2 Se 0.66143 0.50000 0.97806 1.00000
  Se3 Se 0.14453 0.00000 0.85249 1.00000
  Se4 Se 0.14453 0.50000 0.35249 1.00000
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