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LuMgWS4

Alexandria ALEX

Alex-ID: agm005285055 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LuMgWS4
Alex-ID
agm005285055
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
304.50
ų
Cell a
7.5140
Å
Cell b
7.5140
Å
Cell c
7.5140
Å
α angle
118.90
°
β angle
119.04
°
γ angle
91.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuMgWS4
Lu
2.00 · 14.3%
Mg
2.00 · 14.3%
W
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3005
eV/atom
Formation energy
-1.4986
eV/atom
Corrected total energy
-92.1376
eV
Raw total energy
-86.8299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
3.6677
Total magnetisation
5.4069
μB

Additional Information

Prototype ID

ABCD4_651_spg74

Decomposition

Lu2MgS4 MgS W WS2

Computed at

2023-05-06 19:22:39.538683

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: agm005285055).

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 agm005285055
data_agm005285055
_cell_length_a     7.51402
_cell_length_b     7.51402
_cell_length_c     7.51402
_cell_angle_alpha  118.89649
_cell_angle_beta   119.03923
_cell_angle_gamma  91.79726
_cell_volume       304.50424
_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
  Lu1 Lu 0.00000 0.50000 0.00000 1.00000
  Lu2 Lu 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.37599 0.62599 0.75000 1.00000
  Mg2 Mg 0.62401 0.37401 0.25000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.00000 0.50000 1.00000
  S1 S 0.25529 0.22290 0.46762 1.00000
  S2 S 0.74856 0.23899 0.50957 1.00000
  S3 S 0.22941 0.23899 0.99043 1.00000
  S4 S 0.74471 0.21233 0.96762 1.00000
  S5 S 0.77059 0.76101 0.00957 1.00000
  S6 S 0.25529 0.78767 0.03238 1.00000
  S7 S 0.74471 0.77710 0.53238 1.00000
  S8 S 0.25144 0.76101 0.49043 1.00000
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