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MnCr4NiS8

Alexandria ALEX

Alex-ID: agm010447152 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MnCr4NiS8
Alex-ID
agm010447152
Elements
4
Sites
28
Space group
R-3m (#166)
Crystal system
trigonal
Volume
487.32
ų
Cell a
12.1422
Å
Cell b
12.1422
Å
Cell c
12.1422
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCr4NiS8
Mn
2.00 · 7.1%
Cr
8.00 · 28.6%
Ni
2.00 · 7.1%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.0399
eV/atom
Corrected total energy
-202.0510
eV
Raw total energy
-191.4356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1788
Total magnetisation
29.9871
μB

Additional Information

Prototype ID

ABC4D8_610_spg166

Decomposition

Cr2NiS4 Mn(CrS2)2

Computed at

2024-08-18 14:03:49.415599

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: agm010447152).

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 agm010447152
data_agm010447152
_cell_length_a     12.14221
_cell_length_b     12.14221
_cell_length_c     12.14221
_cell_angle_alpha  33.56112
_cell_angle_beta   33.56112
_cell_angle_gamma  33.56112
_cell_volume       487.32173
_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 0.68702 0.68702 0.68702 1.00000
  Mn2 Mn 0.31298 0.31298 0.31298 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.24740 0.74646 0.74646 1.00000
  Cr4 Cr 0.75260 0.25354 0.25354 1.00000
  Cr5 Cr 0.74646 0.74646 0.24740 1.00000
  Cr6 Cr 0.25354 0.25354 0.75260 1.00000
  Cr7 Cr 0.74646 0.24740 0.74646 1.00000
  Cr8 Cr 0.25354 0.75260 0.25354 1.00000
  Ni1 Ni 0.81201 0.81201 0.81201 1.00000
  Ni2 Ni 0.18799 0.18799 0.18799 1.00000
  S1 S 0.12328 0.12328 0.12328 1.00000
  S2 S 0.61859 0.61859 0.61859 1.00000
  S3 S 0.86010 0.38221 0.38221 1.00000
  S4 S 0.35098 0.89137 0.89137 1.00000
  S5 S 0.38221 0.38221 0.86010 1.00000
  S6 S 0.89137 0.89137 0.35098 1.00000
  S7 S 0.38221 0.86010 0.38221 1.00000
  S8 S 0.89137 0.35098 0.89137 1.00000
  S9 S 0.87672 0.87672 0.87672 1.00000
  S10 S 0.38141 0.38141 0.38141 1.00000
  S11 S 0.13990 0.61779 0.61779 1.00000
  S12 S 0.64902 0.10863 0.10863 1.00000
  S13 S 0.61779 0.61779 0.13990 1.00000
  S14 S 0.10863 0.10863 0.64902 1.00000
  S15 S 0.61779 0.13990 0.61779 1.00000
  S16 S 0.10863 0.64902 0.10863 1.00000
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