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Mn2CrGa3S8

Alexandria ALEX

Alex-ID: agm005279079 · Space group: Cm (#8)

Basic Information

Formula
Mn2CrGa3S8
Alex-ID
agm005279079
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
304.49
ų
Cell a
12.9207
Å
Cell b
12.9207
Å
Cell c
6.4879
Å
α angle
85.19
°
β angle
85.19
°
γ angle
16.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CrGa3S8
Mn
2.00 · 14.3%
Cr
1.00 · 7.1%
Ga
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.8863
eV/atom
Corrected total energy
-82.4780
eV
Raw total energy
-77.1703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0686
eV
DOS at Fermi level
4.6726
Total magnetisation
12.8733
μB

Additional Information

Prototype ID

AB2C3D8_128_spg8

Decomposition

Mn(GaS2)2 Mn(CrS2)2

Computed at

2023-05-06 21:38:52.425136

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: agm005279079).

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 agm005279079
data_agm005279079
_cell_length_a     12.92066
_cell_length_b     12.92066
_cell_length_c     6.48789
_cell_angle_alpha  85.19447
_cell_angle_beta   85.19447
_cell_angle_gamma  16.38782
_cell_volume       304.48926
_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
  Mn1 Mn 0.64302 0.64302 0.11613 1.00000
  Mn2 Mn 0.14463 0.14463 0.61404 1.00000
  Cr1 Cr 0.35549 0.35549 0.89259 1.00000
  Ga1 Ga 0.99932 0.99932 0.99440 1.00000
  Ga2 Ga 0.49878 0.49878 0.50299 1.00000
  Ga3 Ga 0.85528 0.85528 0.38621 1.00000
  S1 S 0.32097 0.32097 0.56315 1.00000
  S2 S 0.82200 0.82200 0.06858 1.00000
  S3 S 0.17805 0.17805 0.93531 1.00000
  S4 S 0.67920 0.67920 0.43319 1.00000
  S5 S 0.44675 0.44675 0.84827 1.00000
  S6 S 0.94641 0.94641 0.35060 1.00000
  S7 S 0.04978 0.04978 0.64729 1.00000
  S8 S 0.54833 0.54833 0.15125 1.00000
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