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Mn8FeNi3S16

Alexandria ALEX

Alex-ID: agm010437348 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Mn8FeNi3S16
Alex-ID
agm010437348
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
447.57
ų
Cell a
11.8297
Å
Cell b
11.8297
Å
Cell c
11.8297
Å
α angle
33.43
°
β angle
33.43
°
γ angle
33.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8FeNi3S16
Mn
8.00 · 28.6%
Fe
1.00 · 3.6%
Ni
3.00 · 10.7%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.9585
eV/atom
Corrected total energy
-192.0469
eV
Raw total energy
-181.4316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2405
Total magnetisation
18.7786
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

Mn2S3 Mn2NiS4 FeS

Computed at

2024-08-25 00:10:18.044706

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: agm010437348).

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 agm010437348
data_agm010437348
_cell_length_a     11.82972
_cell_length_b     11.82972
_cell_length_c     11.82972
_cell_angle_alpha  33.43455
_cell_angle_beta   33.43455
_cell_angle_gamma  33.43455
_cell_volume       447.56626
_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 0.25042 0.25042 0.25042 1.00000
  Mn2 Mn 0.74948 0.74948 0.74948 1.00000
  Mn3 Mn 0.50006 0.00088 0.00088 1.00000
  Mn4 Mn 0.99873 0.49984 0.49984 1.00000
  Mn5 Mn 0.49984 0.49984 0.99873 1.00000
  Mn6 Mn 0.00088 0.00088 0.50006 1.00000
  Mn7 Mn 0.49984 0.99873 0.49984 1.00000
  Mn8 Mn 0.00088 0.50006 0.00088 1.00000
  Fe1 Fe 0.43734 0.43734 0.43734 1.00000
  Ni1 Ni 0.56282 0.56282 0.56282 1.00000
  Ni2 Ni 0.06265 0.06265 0.06265 1.00000
  Ni3 Ni 0.93715 0.93715 0.93715 1.00000
  S1 S 0.87245 0.87245 0.87245 1.00000
  S2 S 0.37195 0.37195 0.37195 1.00000
  S3 S 0.61143 0.13297 0.13297 1.00000
  S4 S 0.11254 0.63268 0.63268 1.00000
  S5 S 0.13297 0.13297 0.61143 1.00000
  S6 S 0.63268 0.63268 0.11254 1.00000
  S7 S 0.13297 0.61143 0.13297 1.00000
  S8 S 0.63268 0.11254 0.63268 1.00000
  S9 S 0.62761 0.62761 0.62761 1.00000
  S10 S 0.12818 0.12818 0.12818 1.00000
  S11 S 0.88978 0.36678 0.36678 1.00000
  S12 S 0.38831 0.86638 0.86638 1.00000
  S13 S 0.36678 0.36678 0.88978 1.00000
  S14 S 0.86638 0.86638 0.38831 1.00000
  S15 S 0.36678 0.88978 0.36678 1.00000
  S16 S 0.86638 0.38831 0.86638 1.00000
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