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MgMnMoS4

Alexandria ALEX

Alex-ID: agm005289080 · Space group: Imma (#74)

Basic Information

Formula
MgMnMoS4
Alex-ID
agm005289080
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
284.27
ų
Cell a
7.3983
Å
Cell b
7.3983
Å
Cell c
7.3983
Å
α angle
121.06
°
β angle
119.87
°
γ angle
89.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnMoS4
Mg
2.00 · 14.3%
Mn
2.00 · 14.3%
Mo
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2558
eV/atom
Formation energy
-1.0662
eV/atom
Corrected total energy
-91.1375
eV
Raw total energy
-85.8298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.5384
Total magnetisation
13.8934
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

MnS MgS MoS2

Computed at

2023-05-06 17:35:46.883610

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: agm005289080).

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 agm005289080
data_agm005289080
_cell_length_a     7.39830
_cell_length_b     7.39830
_cell_length_c     7.39830
_cell_angle_alpha  121.05922
_cell_angle_beta   119.86596
_cell_angle_gamma  89.20377
_cell_volume       284.26836
_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 0.88507 0.13507 0.75000 1.00000
  Mg2 Mg 0.11493 0.86493 0.25000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  S1 S 0.73870 0.26496 0.47373 1.00000
  S2 S 0.25479 0.27481 0.52002 1.00000
  S3 S 0.25479 0.73477 0.97998 1.00000
  S4 S 0.70877 0.73504 0.97373 1.00000
  S5 S 0.74521 0.26523 0.02002 1.00000
  S6 S 0.29123 0.26496 0.02627 1.00000
  S7 S 0.26130 0.73504 0.52627 1.00000
  S8 S 0.74521 0.72519 0.47998 1.00000
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