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HEAS Data Platform · Materials Science Database

Cr8Ni6C

Alexandria ALEX

Alex-ID: agm072393327 · Space group: R-3 (#148)

Basic Information

Formula
Cr8Ni6C
Alex-ID
agm072393327
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
164.97
ų
Cell a
5.7299
Å
Cell b
5.7262
Å
Cell c
5.7302
Å
α angle
71.89
°
β angle
71.87
°
γ angle
71.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr8Ni6C
Cr
8.00 · 53.3%
Ni
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
0.0876
eV/atom
Corrected total energy
-119.5996
eV
Raw total energy
-119.5996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.5452
Total magnetisation
1.0243
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

CrNi2 Cr22NiC6 Cr

Computed at

2024-10-05 14:09:55.760984

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: agm072393327).

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 agm072393327
data_agm072393327
_cell_length_a     5.72986
_cell_length_b     5.72623
_cell_length_c     5.73020
_cell_angle_alpha  71.88835
_cell_angle_beta   71.86832
_cell_angle_gamma  71.86878
_cell_volume       164.96630
_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 0.74279 0.74329 0.74295 1.00000
  Cr2 Cr 0.25721 0.25671 0.25705 1.00000
  Cr3 Cr 0.11245 0.65230 0.95888 1.00000
  Cr4 Cr 0.65278 0.95868 0.11232 1.00000
  Cr5 Cr 0.95882 0.11214 0.65282 1.00000
  Cr6 Cr 0.88755 0.34770 0.04112 1.00000
  Cr7 Cr 0.34722 0.04132 0.88768 1.00000
  Cr8 Cr 0.04118 0.88786 0.34718 1.00000
  Ni1 Ni 0.81894 0.53551 0.39792 1.00000
  Ni2 Ni 0.53581 0.39774 0.81881 1.00000
  Ni3 Ni 0.39779 0.81878 0.53567 1.00000
  Ni4 Ni 0.18106 0.46449 0.60208 1.00000
  Ni5 Ni 0.46419 0.60226 0.18119 1.00000
  Ni6 Ni 0.60221 0.18122 0.46433 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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