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LiSbSe

Alexandria ALEX

Alex-ID: agm002095697 · Space group: P1 (#1)

Basic Information

Formula
LiSbSe
Alex-ID
agm002095697
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.12
ų
Cell a
4.3248
Å
Cell b
5.8935
Å
Cell c
6.4678
Å
α angle
75.87
°
β angle
88.95
°
γ angle
81.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSbSe
Li
2.00 · 33.3%
Sb
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.5821
eV/atom
Corrected total energy
-22.5461
eV
Raw total energy
-22.5461
eV

Electronic Structure

Indirect band gap
0.6763
eV
Direct band gap
0.7331
eV
DOS at Fermi level
-0.0332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2934_spg1

Decomposition

Sb2Se3 Sb Li2Se

Computed at

2021-11-11 00:56:27.508360

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: agm002095697).

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 agm002095697
data_agm002095697
_cell_length_a     4.32476
_cell_length_b     5.89349
_cell_length_c     6.46776
_cell_angle_alpha  75.86885
_cell_angle_beta   88.94542
_cell_angle_gamma  81.58679
_cell_volume       158.11546
_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 0.87778 0.17579 0.54817 1.00000
  Li2 Li 0.40775 0.36366 0.92880 1.00000
  Sb1 Sb 0.50464 0.69692 0.49588 1.00000
  Sb2 Sb 0.98614 0.83810 0.17978 1.00000
  Se1 Se 0.91093 0.30204 0.14023 1.00000
  Se2 Se 0.40475 0.00447 0.72704 1.00000
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