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CrInNiS4

Alexandria ALEX

Alex-ID: agm005228385 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CrInNiS4
Alex-ID
agm005228385
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
262.14
ų
Cell a
7.1856
Å
Cell b
7.1856
Å
Cell c
7.1856
Å
α angle
120.87
°
β angle
119.20
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrInNiS4
Cr
2.00 · 14.3%
In
2.00 · 14.3%
Ni
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.8465
eV/atom
Corrected total energy
-81.2245
eV
Raw total energy
-75.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.8510
Total magnetisation
2.0675
μB

Additional Information

Prototype ID

ABCD4_651_spg74

Decomposition

Cr2NiS4 CrNi3S4 CrS2 In2S3

Computed at

2023-05-06 20:57:56.563044

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: agm005228385).

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 agm005228385
data_agm005228385
_cell_length_a     7.18561
_cell_length_b     7.18561
_cell_length_c     7.18561
_cell_angle_alpha  120.86803
_cell_angle_beta   119.20196
_cell_angle_gamma  89.94546
_cell_volume       262.13818
_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 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.62119 0.37119 0.25000 1.00000
  Ni2 Ni 0.37881 0.62881 0.75000 1.00000
  S1 S 0.76312 0.75476 0.49165 1.00000
  S2 S 0.76312 0.27147 0.00835 1.00000
  S3 S 0.78090 0.25919 0.52170 1.00000
  S4 S 0.23749 0.25919 0.97830 1.00000
  S5 S 0.23688 0.24524 0.50835 1.00000
  S6 S 0.23688 0.72853 0.99165 1.00000
  S7 S 0.21910 0.74081 0.47830 1.00000
  S8 S 0.76251 0.74081 0.02170 1.00000
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