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LiSbH

Alexandria ALEX

Alex-ID: agm005654425 · Space group: P-1 (#2)

Basic Information

Formula
LiSbH
Alex-ID
agm005654425
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.45
ų
Cell a
4.9259
Å
Cell b
11.2097
Å
Cell c
15.5502
Å
α angle
25.28
°
β angle
34.11
°
γ angle
56.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSbH
Li
2.00 · 33.3%
Sb
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2203
eV/atom
Formation energy
-0.0995
eV/atom
Corrected total energy
-19.1488
eV
Raw total energy
-19.1488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
0.7081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9676_spg2

Decomposition

Sb LiH

Computed at

2023-06-17 15:24:48.175019

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: agm005654425).

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 agm005654425
data_agm005654425
_cell_length_a     4.92587
_cell_length_b     11.20972
_cell_length_c     15.55017
_cell_angle_alpha  25.27594
_cell_angle_beta   34.11043
_cell_angle_gamma  56.59442
_cell_volume       115.45095
_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
  Li1 Li 0.03262 0.78694 0.30073 1.00000
  Li2 Li 0.51388 0.49732 0.37071 1.00000
  Sb1 Sb 0.42639 0.35569 0.23667 1.00000
  Sb2 Sb 0.11930 0.92809 0.43522 1.00000
  H1 H 0.91258 0.46020 0.62813 1.00000
  H2 H 0.63367 0.82393 0.04343 1.00000
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