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LaInSb2

Alexandria ALEX

Alex-ID: agm005706442 · Space group: Cmmm (#65)

Basic Information

Formula
LaInSb2
Alex-ID
agm005706442
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
242.65
ų
Cell a
4.4890
Å
Cell b
4.4890
Å
Cell c
12.0418
Å
α angle
90.17
°
β angle
90.17
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaInSb2
La
2.00 · 25.0%
In
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.6213
eV/atom
Corrected total energy
-36.8543
eV
Raw total energy
-36.8543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1349
eV
DOS at Fermi level
4.2515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_938_spg65

Decomposition

InSb LaSb

Computed at

2023-07-12 03:44:28.933534

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: agm005706442).

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 agm005706442
data_agm005706442
_cell_length_a     4.48899
_cell_length_b     4.48899
_cell_length_c     12.04177
_cell_angle_alpha  90.16531
_cell_angle_beta   90.16531
_cell_angle_gamma  89.77744
_cell_volume       242.64981
_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
  La1 La 0.99811 0.99811 0.79323 1.00000
  La2 La 0.00189 0.00189 0.20677 1.00000
  In1 In 0.24079 0.75921 0.50000 1.00000
  In2 In 0.75921 0.24079 0.50000 1.00000
  Sb1 Sb 0.50222 0.50222 0.28885 1.00000
  Sb2 Sb 0.49778 0.49778 0.71115 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.00000 0.50000 0.00000 1.00000
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