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LaMgWS4

Alexandria ALEX

Alex-ID: agm005252836 · Space group: Imm2 (#44)

Basic Information

Formula
LaMgWS4
Alex-ID
agm005252836
Elements
4
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
321.78
ų
Cell a
7.7512
Å
Cell b
7.7512
Å
Cell c
7.7512
Å
α angle
125.05
°
β angle
117.09
°
γ angle
88.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMgWS4
La
2.00 · 14.3%
Mg
2.00 · 14.3%
W
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3286
eV/atom
Formation energy
-1.5109
eV/atom
Corrected total energy
-93.1231
eV
Raw total energy
-87.8154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0910
eV
DOS at Fermi level
1.9946
Total magnetisation
1.7217
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

La2S3 MgS W WS2

Computed at

2023-05-06 17:36:29.474728

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: agm005252836).

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 agm005252836
data_agm005252836
_cell_length_a     7.75120
_cell_length_b     7.75120
_cell_length_c     7.75120
_cell_angle_alpha  125.05426
_cell_angle_beta   117.08926
_cell_angle_gamma  88.29634
_cell_volume       321.77760
_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 0.24061 0.49370 0.74691 1.00000
  La2 La 0.74680 0.49370 0.25309 1.00000
  Mg1 Mg 0.38780 0.88780 0.50000 1.00000
  Mg2 Mg 0.13790 0.13790 0.00000 1.00000
  W1 W 0.74898 0.94396 0.19498 1.00000
  W2 W 0.74898 0.55400 0.80502 1.00000
  S1 S 0.00107 0.75511 0.24596 1.00000
  S2 S 0.96926 0.74474 0.77548 1.00000
  S3 S 0.96926 0.19378 0.22452 1.00000
  S4 S 0.94924 0.24019 0.70906 1.00000
  S5 S 0.52995 0.78260 0.25265 1.00000
  S6 S 0.50915 0.75511 0.75404 1.00000
  S7 S 0.53113 0.24019 0.29094 1.00000
  S8 S 0.52995 0.27730 0.74735 1.00000
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