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Cr4NiRhS8

Alexandria ALEX

Alex-ID: agm010443597 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cr4NiRhS8
Alex-ID
agm010443597
Elements
4
Sites
28
Space group
R-3m (#166)
Crystal system
trigonal
Volume
470.13
ų
Cell a
12.0596
Å
Cell b
12.0596
Å
Cell c
12.0596
Å
α angle
33.28
°
β angle
33.28
°
γ angle
33.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4NiRhS8
Cr
8.00 · 28.6%
Ni
2.00 · 7.1%
Rh
2.00 · 7.1%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.9620
eV/atom
Corrected total energy
-196.2320
eV
Raw total energy
-185.6167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9344
Total magnetisation
16.8948
μB

Additional Information

Prototype ID

ABC4D8_610_spg166

Decomposition

CrNi3S4 Rh17S15 Rh3S4 Cr2S3

Computed at

2024-08-25 00:10:44.092000

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: agm010443597).

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 agm010443597
data_agm010443597
_cell_length_a     12.05956
_cell_length_b     12.05956
_cell_length_c     12.05956
_cell_angle_alpha  33.27821
_cell_angle_beta   33.27821
_cell_angle_gamma  33.27821
_cell_volume       470.12793
_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 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.24824 0.74797 0.74797 1.00000
  Cr4 Cr 0.75176 0.25203 0.25203 1.00000
  Cr5 Cr 0.74797 0.74797 0.24824 1.00000
  Cr6 Cr 0.25203 0.25203 0.75176 1.00000
  Cr7 Cr 0.74797 0.24824 0.74797 1.00000
  Cr8 Cr 0.25203 0.75176 0.25203 1.00000
  Ni1 Ni 0.81255 0.81255 0.81255 1.00000
  Ni2 Ni 0.18745 0.18745 0.18745 1.00000
  Rh1 Rh 0.68678 0.68678 0.68678 1.00000
  Rh2 Rh 0.31322 0.31322 0.31322 1.00000
  S1 S 0.12316 0.12316 0.12316 1.00000
  S2 S 0.61939 0.61939 0.61939 1.00000
  S3 S 0.86162 0.38215 0.38215 1.00000
  S4 S 0.35261 0.88958 0.88958 1.00000
  S5 S 0.38215 0.38215 0.86162 1.00000
  S6 S 0.88958 0.88958 0.35261 1.00000
  S7 S 0.38215 0.86162 0.38215 1.00000
  S8 S 0.88958 0.35261 0.88958 1.00000
  S9 S 0.87684 0.87684 0.87684 1.00000
  S10 S 0.38061 0.38061 0.38061 1.00000
  S11 S 0.13838 0.61785 0.61785 1.00000
  S12 S 0.64739 0.11042 0.11042 1.00000
  S13 S 0.61785 0.61785 0.13838 1.00000
  S14 S 0.11042 0.11042 0.64739 1.00000
  S15 S 0.61785 0.13838 0.61785 1.00000
  S16 S 0.11042 0.64739 0.11042 1.00000
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