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La12Ga4S

Alexandria ALEX

Alex-ID: agm099632535 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La12Ga4S
Alex-ID
agm099632535
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
521.80
ų
Cell a
9.9580
Å
Cell b
9.9580
Å
Cell c
5.2621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Ga4S
La
12.00 · 70.6%
Ga
4.00 · 23.5%
S
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
-0.4401
eV/atom
Corrected total energy
-82.8562
eV
Raw total energy
-82.1928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
19.2047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

La2Ga La LaS

Computed at

2025-04-21 12:02:33

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: agm099632535).

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 agm099632535
data_agm099632535
_cell_length_a     9.95800
_cell_length_b     9.95800
_cell_length_c     5.26213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       521.80202
_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 0.50000 0.22414 0.50000 1.00000
  La2 La 0.00000 0.24272 0.50000 1.00000
  La3 La 0.50000 0.77586 0.50000 1.00000
  La4 La 0.00000 0.75728 0.50000 1.00000
  La5 La 0.22414 0.50000 0.50000 1.00000
  La6 La 0.77586 0.50000 0.50000 1.00000
  La7 La 0.24272 0.00000 0.50000 1.00000
  La8 La 0.75728 0.00000 0.50000 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.50000 0.00000 1.00000
  La11 La 0.50000 0.00000 0.00000 1.00000
  La12 La 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.24689 0.24689 0.00000 1.00000
  Ga2 Ga 0.75311 0.24689 0.00000 1.00000
  Ga3 Ga 0.24689 0.75311 0.00000 1.00000
  Ga4 Ga 0.75311 0.75311 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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