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Mg2Fe3MoS8

Alexandria ALEX

Alex-ID: agm005266700 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Fe3MoS8
Alex-ID
agm005266700
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.90
ų
Cell a
7.0604
Å
Cell b
7.0604
Å
Cell c
7.0604
Å
α angle
60.18
°
β angle
60.18
°
γ angle
60.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Fe3MoS8
Mg
2.00 · 14.3%
Fe
3.00 · 21.4%
Mo
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2976
eV/atom
Formation energy
-0.9339
eV/atom
Corrected total energy
-85.5022
eV
Raw total energy
-80.1945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
16.8569
Total magnetisation
5.3231
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

FeS FeS2 MgS MoS2

Computed at

2023-05-06 16:50:44.562424

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: agm005266700).

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 agm005266700
data_agm005266700
_cell_length_a     7.06042
_cell_length_b     7.06042
_cell_length_c     7.06042
_cell_angle_alpha  60.18310
_cell_angle_beta   60.18310
_cell_angle_gamma  60.18310
_cell_volume       249.90439
_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 0.37341 0.37341 0.37341 1.00000
  Mg2 Mg 0.62659 0.62659 0.62659 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  S1 S 0.24499 0.24499 0.79319 1.00000
  S2 S 0.20681 0.75501 0.75501 1.00000
  S3 S 0.76808 0.76808 0.76808 1.00000
  S4 S 0.75501 0.20681 0.75501 1.00000
  S5 S 0.23192 0.23192 0.23192 1.00000
  S6 S 0.24499 0.79319 0.24499 1.00000
  S7 S 0.75501 0.75501 0.20681 1.00000
  S8 S 0.79319 0.24499 0.24499 1.00000
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