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MgAlWS4

Alexandria ALEX

Alex-ID: agm005257538 · Space group: Imm2 (#44)

Basic Information

Formula
MgAlWS4
Alex-ID
agm005257538
Elements
4
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
269.12
ų
Cell a
7.3311
Å
Cell b
7.3311
Å
Cell c
7.3311
Å
α angle
124.09
°
β angle
119.94
°
γ angle
86.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAlWS4
Mg
2.00 · 14.3%
Al
2.00 · 14.3%
W
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
-1.2535
eV/atom
Corrected total energy
-87.1549
eV
Raw total energy
-81.8473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
1.4633
Total magnetisation
1.8234
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Mg(AlS2)2 MgS W WS2

Computed at

2023-05-06 17:29:28.756271

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: agm005257538).

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 agm005257538
data_agm005257538
_cell_length_a     7.33108
_cell_length_b     7.33108
_cell_length_c     7.33108
_cell_angle_alpha  124.09285
_cell_angle_beta   119.93803
_cell_angle_gamma  86.58322
_cell_volume       269.11796
_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 0.61268 0.11268 0.50000 1.00000
  Mg2 Mg 0.85698 0.85698 0.00000 1.00000
  Al1 Al 0.76936 0.50898 0.26038 1.00000
  Al2 Al 0.24860 0.50898 0.73962 1.00000
  W1 W 0.24753 0.44621 0.19868 1.00000
  W2 W 0.24753 0.04885 0.80132 1.00000
  S1 S 0.01125 0.27542 0.73583 1.00000
  S2 S 0.01839 0.76373 0.74534 1.00000
  S3 S 0.01839 0.27306 0.25466 1.00000
  S4 S 0.01397 0.73274 0.28123 1.00000
  S5 S 0.47706 0.69913 0.22208 1.00000
  S6 S 0.53959 0.27542 0.26417 1.00000
  S7 S 0.45151 0.73274 0.71877 1.00000
  S8 S 0.47706 0.25498 0.77792 1.00000
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