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Mg2MnW3S8

Alexandria ALEX

Alex-ID: agm005248315 · Space group: R3m (#160)

Basic Information

Formula
Mg2MnW3S8
Alex-ID
agm005248315
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
261.29
ų
Cell a
7.5327
Å
Cell b
7.5327
Å
Cell c
7.5327
Å
α angle
54.20
°
β angle
54.20
°
γ angle
54.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2MnW3S8
Mg
2.00 · 14.3%
Mn
1.00 · 7.1%
W
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-1.1677
eV/atom
Corrected total energy
-100.5860
eV
Raw total energy
-95.2783
eV

Electronic Structure

Indirect band gap
0.4982
eV
Direct band gap
0.7259
eV
DOS at Fermi level
-0.2335
Total magnetisation
5.0068
μB

Additional Information

Prototype ID

AB2C3D8_190_spg160

Decomposition

MgS Mn WS2

Computed at

2023-05-06 17:00:10.910904

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: agm005248315).

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 agm005248315
data_agm005248315
_cell_length_a     7.53269
_cell_length_b     7.53269
_cell_length_c     7.53269
_cell_angle_alpha  54.19601
_cell_angle_beta   54.19601
_cell_angle_gamma  54.19601
_cell_volume       261.28635
_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 0.35836 0.35836 0.35836 1.00000
  Mg2 Mg 0.52551 0.52551 0.52551 1.00000
  Mn1 Mn 0.02368 0.02368 0.02368 1.00000
  W1 W 0.97235 0.97235 0.57431 1.00000
  W2 W 0.57431 0.97235 0.97235 1.00000
  W3 W 0.97235 0.57431 0.97235 1.00000
  S1 S 0.26961 0.26961 0.77167 1.00000
  S2 S 0.23549 0.77343 0.77343 1.00000
  S3 S 0.74713 0.74713 0.74713 1.00000
  S4 S 0.77343 0.23549 0.77343 1.00000
  S5 S 0.23201 0.23201 0.23201 1.00000
  S6 S 0.26961 0.77167 0.26961 1.00000
  S7 S 0.77343 0.77343 0.23549 1.00000
  S8 S 0.77167 0.26961 0.26961 1.00000
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