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In2SbP

Alexandria ALEX

Alex-ID: agm005776060 · Space group: Cm (#8)

Basic Information

Formula
In2SbP
Alex-ID
agm005776060
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
247.81
ų
Cell a
4.4361
Å
Cell b
7.6814
Å
Cell c
7.7154
Å
α angle
80.36
°
β angle
89.99
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SbP
In
4.00 · 50.0%
Sb
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.1171
eV/atom
Corrected total energy
-31.0799
eV
Raw total energy
-31.0799
eV

Electronic Structure

Indirect band gap
0.0928
eV
Direct band gap
0.2592
eV
DOS at Fermi level
0.5412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1272_spg8

Decomposition

InSb InP

Computed at

2023-07-14 17:27:17.869069

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: agm005776060).

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 agm005776060
data_agm005776060
_cell_length_a     4.43611
_cell_length_b     7.68144
_cell_length_c     7.71542
_cell_angle_alpha  80.36004
_cell_angle_beta   89.98520
_cell_angle_gamma  73.19989
_cell_volume       247.81033
_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 0.17846 0.33630 0.19436 1.00000
  In2 In 0.92429 0.84457 0.40647 1.00000
  In3 In 0.65547 0.38170 0.64878 1.00000
  In4 In 0.40993 0.87395 0.94474 1.00000
  Sb1 Sb 0.60569 0.48192 0.98967 1.00000
  Sb2 Sb 0.85188 0.99011 0.72718 1.00000
  P1 P 0.35828 0.97672 0.24735 1.00000
  P2 P 0.10318 0.48654 0.47603 1.00000
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