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HEAS Data Platform · Materials Science Database

Mg2Ni3MoS8

Alexandria ALEX

Alex-ID: agm005266833 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Ni3MoS8
Alex-ID
agm005266833
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
253.63
ų
Cell a
7.1394
Å
Cell b
7.1394
Å
Cell c
7.1394
Å
α angle
59.37
°
β angle
59.37
°
γ angle
59.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ni3MoS8
Mg
2.00 · 14.3%
Ni
3.00 · 21.4%
Mo
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2651
eV/atom
Formation energy
-0.8954
eV/atom
Corrected total energy
-76.9267
eV
Raw total energy
-71.6190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
8.7714
Total magnetisation
0.1838
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Ni3S4 MgS MoS2

Computed at

2023-05-06 16:59:36.328582

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: agm005266833).

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 agm005266833
data_agm005266833
_cell_length_a     7.13936
_cell_length_b     7.13936
_cell_length_c     7.13936
_cell_angle_alpha  59.37038
_cell_angle_beta   59.37038
_cell_angle_gamma  59.37038
_cell_volume       253.62597
_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 0.12980 0.12980 0.12980 1.00000
  Mg2 Mg 0.87020 0.87020 0.87020 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  S1 S 0.25934 0.70820 0.25934 1.00000
  S2 S 0.29180 0.74066 0.74066 1.00000
  S3 S 0.73057 0.73057 0.73057 1.00000
  S4 S 0.74066 0.74066 0.29180 1.00000
  S5 S 0.26943 0.26943 0.26943 1.00000
  S6 S 0.25934 0.25934 0.70820 1.00000
  S7 S 0.74066 0.29180 0.74066 1.00000
  S8 S 0.70820 0.25934 0.25934 1.00000
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