Navigation

HEAS Data Platform · Materials Science Database

MgMnWS4

Alexandria ALEX

Alex-ID: agm005291105 · Space group: Imm2 (#44)

Basic Information

Formula
MgMnWS4
Alex-ID
agm005291105
Elements
4
Sites
14
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
274.68
ų
Cell a
7.4151
Å
Cell b
7.4151
Å
Cell c
7.4151
Å
α angle
124.71
°
β angle
120.87
°
γ angle
85.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnWS4
Mg
2.00 · 14.3%
Mn
2.00 · 14.3%
W
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2213
eV/atom
Formation energy
-1.0790
eV/atom
Corrected total energy
-95.5606
eV
Raw total energy
-90.2529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.2152
Total magnetisation
8.8778
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

MnS MgS WS2

Computed at

2023-05-06 17:38:47.975344

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: agm005291105).

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 agm005291105
data_agm005291105
_cell_length_a     7.41506
_cell_length_b     7.41506
_cell_length_c     7.41506
_cell_angle_alpha  124.71292
_cell_angle_beta   120.86753
_cell_angle_gamma  85.26659
_cell_volume       274.67624
_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 0.13303 0.63303 0.50000 1.00000
  Mg2 Mg 0.39866 0.39866 0.00000 1.00000
  Mn1 Mn 0.73912 0.98053 0.75859 1.00000
  Mn2 Mn 0.22194 0.98053 0.24141 1.00000
  W1 W 0.75055 0.45284 0.70230 1.00000
  W2 W 0.75055 0.04825 0.29770 1.00000
  S1 S 0.97343 0.22069 0.24725 1.00000
  S2 S 0.47840 0.23966 0.23873 1.00000
  S3 S 0.00093 0.23966 0.76127 1.00000
  S4 S 0.52646 0.24502 0.71856 1.00000
  S5 S 0.53559 0.75108 0.78451 1.00000
  S6 S 0.97343 0.72618 0.75275 1.00000
  S7 S 0.52646 0.80791 0.28144 1.00000
  S8 S 0.96657 0.75108 0.21549 1.00000
Get direct link