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MnCrS6

Alexandria ALEX

Alex-ID: agm071242210 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
MnCrS6
Alex-ID
agm071242210
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
864.30
ų
Cell a
9.5255
Å
Cell b
9.5255
Å
Cell c
9.5255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrS6
Mn
4.00 · 12.5%
Cr
4.00 · 12.5%
S
24.00 · 75.0%

Energy & Stability

Energy above hull
0.2122
eV/atom
Formation energy
-0.7114
eV/atom
Corrected total energy
-196.9956
eV
Raw total energy
-181.0725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5231
Total magnetisation
24.2913
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

MnS2 MnS15 CrS2

Computed at

2024-08-07 07:48:53.250661

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: agm071242210).

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 agm071242210
data_agm071242210
_cell_length_a     9.52549
_cell_length_b     9.52549
_cell_length_c     9.52549
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       864.29627
_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 0.12500 0.12500 0.12500 1.00000
  Mn2 Mn 0.37500 0.87500 0.62500 1.00000
  Mn3 Mn 0.87500 0.62500 0.37500 1.00000
  Mn4 Mn 0.62500 0.37500 0.87500 1.00000
  Cr1 Cr 0.62500 0.62500 0.62500 1.00000
  Cr2 Cr 0.87500 0.37500 0.12500 1.00000
  Cr3 Cr 0.37500 0.12500 0.87500 1.00000
  Cr4 Cr 0.12500 0.87500 0.37500 1.00000
  S1 S 0.37220 0.64709 0.55229 1.00000
  S2 S 0.12780 0.35291 0.05229 1.00000
  S3 S 0.62780 0.14709 0.94771 1.00000
  S4 S 0.87220 0.85291 0.44771 1.00000
  S5 S 0.55229 0.37220 0.64709 1.00000
  S6 S 0.05229 0.12780 0.35291 1.00000
  S7 S 0.94771 0.62780 0.14709 1.00000
  S8 S 0.44771 0.87220 0.85291 1.00000
  S9 S 0.64709 0.55229 0.37220 1.00000
  S10 S 0.35291 0.05229 0.12780 1.00000
  S11 S 0.14709 0.94771 0.62780 1.00000
  S12 S 0.85291 0.44771 0.87220 1.00000
  S13 S 0.89709 0.12220 0.19771 1.00000
  S14 S 0.60291 0.87780 0.69771 1.00000
  S15 S 0.39709 0.37780 0.80229 1.00000
  S16 S 0.10291 0.62220 0.30229 1.00000
  S17 S 0.62220 0.30229 0.10291 1.00000
  S18 S 0.37780 0.80229 0.39709 1.00000
  S19 S 0.87780 0.69771 0.60291 1.00000
  S20 S 0.12220 0.19771 0.89709 1.00000
  S21 S 0.80229 0.39709 0.37780 1.00000
  S22 S 0.30229 0.10291 0.62220 1.00000
  S23 S 0.19771 0.89709 0.12220 1.00000
  S24 S 0.69771 0.60291 0.87780 1.00000
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