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MgGaWS4

Alexandria ALEX

Alex-ID: agm005238648 · Space group: Imm2 (#44)

Basic Information

Formula
MgGaWS4
Alex-ID
agm005238648
Elements
4
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
276.67
ų
Cell a
7.4131
Å
Cell b
7.4131
Å
Cell c
7.4131
Å
α angle
124.49
°
β angle
120.17
°
γ angle
86.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGaWS4
Mg
2.00 · 14.3%
Ga
2.00 · 14.3%
W
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
-1.1034
eV/atom
Corrected total energy
-83.6210
eV
Raw total energy
-78.3134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0876
eV
DOS at Fermi level
3.4907
Total magnetisation
0.0062
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

GaS MgS WS2

Computed at

2023-05-06 17:32:44.083481

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: agm005238648).

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 agm005238648
data_agm005238648
_cell_length_a     7.41308
_cell_length_b     7.41308
_cell_length_c     7.41308
_cell_angle_alpha  124.49145
_cell_angle_beta   120.16556
_cell_angle_gamma  86.05588
_cell_volume       276.66597
_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
  Mg1 Mg 0.11062 0.11062 0.00000 1.00000
  Mg2 Mg 0.36066 0.86066 0.50000 1.00000
  Ga1 Ga 0.75143 0.51161 0.23982 1.00000
  Ga2 Ga 0.27180 0.51161 0.76018 1.00000
  W1 W 0.74758 0.04658 0.29900 1.00000
  W2 W 0.74758 0.44858 0.70100 1.00000
  S1 S 0.03128 0.27113 0.76015 1.00000
  S2 S 0.52666 0.27143 0.74476 1.00000
  S3 S 0.52666 0.78190 0.25524 1.00000
  S4 S 0.95508 0.73753 0.21755 1.00000
  S5 S 0.96802 0.23682 0.26879 1.00000
  S6 S 0.51097 0.27113 0.23985 1.00000
  S7 S 0.51998 0.73753 0.78245 1.00000
  S8 S 0.96802 0.69923 0.73121 1.00000
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