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Cr5NiS8

Alexandria ALEX

Alex-ID: agm005287532 · Space group: P2/m (#10)

Basic Information

Formula
Cr5NiS8
Alex-ID
agm005287532
Elements
3
Sites
14
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
227.80
ų
Cell a
3.4372
Å
Cell b
6.0013
Å
Cell c
11.0461
Å
α angle
88.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5NiS8
Cr
5.00 · 35.7%
Ni
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-1.0111
eV/atom
Corrected total energy
-101.0751
eV
Raw total energy
-95.7674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
4.3419
Total magnetisation
13.8520
μB

Additional Information

Prototype ID

AB5C8_49_spg10

Decomposition

CrNi3S4 Cr2S3 Cr11NiS16

Computed at

2023-05-06 21:07:50.811388

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: agm005287532).

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 agm005287532
data_agm005287532
_cell_length_a     3.43722
_cell_length_b     6.00126
_cell_length_c     11.04611
_cell_angle_alpha  88.70742
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.79719
_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
  Cr1 Cr 0.50000 0.51619 0.75593 1.00000
  Cr2 Cr 0.00000 0.01566 0.27160 1.00000
  Cr3 Cr 0.00000 0.98434 0.72840 1.00000
  Cr4 Cr 0.50000 0.48381 0.24407 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.67734 0.87288 1.00000
  S2 S 0.50000 0.17547 0.38094 1.00000
  S3 S 0.50000 0.82453 0.61906 1.00000
  S4 S 0.00000 0.32266 0.12712 1.00000
  S5 S 0.50000 0.15663 0.86666 1.00000
  S6 S 0.00000 0.65629 0.36862 1.00000
  S7 S 0.00000 0.34371 0.63138 1.00000
  S8 S 0.50000 0.84337 0.13334 1.00000
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