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Cr3(NiRh2)2

Alexandria ALEX

Alex-ID: agm005686605 · Space group: C2/c (#15)

Basic Information

Formula
Cr3(NiRh2)2
Alex-ID
agm005686605
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
233.89
ų
Cell a
4.5376
Å
Cell b
7.4403
Å
Cell c
7.4403
Å
α angle
71.06
°
β angle
81.78
°
γ angle
81.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3(NiRh2)2
Cr
6.00 · 33.3%
Ni
4.00 · 22.2%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
0.0424
eV/atom
Corrected total energy
-138.9245
eV
Raw total energy
-138.9245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
17.2356
Total magnetisation
5.7886
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

CrNi2 CrRh2

Computed at

2023-06-26 22:24:04.842973

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: agm005686605).

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 agm005686605
data_agm005686605
_cell_length_a     4.53763
_cell_length_b     7.44025
_cell_length_c     7.44025
_cell_angle_alpha  71.05686
_cell_angle_beta   81.78178
_cell_angle_gamma  81.78182
_cell_volume       233.89343
_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 0.07423 0.95667 0.70281 1.00000
  Cr2 Cr 0.42577 0.29719 0.04333 1.00000
  Cr3 Cr 0.92577 0.04333 0.29719 1.00000
  Cr4 Cr 0.57423 0.70281 0.95667 1.00000
  Cr5 Cr 0.25000 0.37829 0.62171 1.00000
  Cr6 Cr 0.75000 0.62171 0.37829 1.00000
  Ni1 Ni 0.18877 0.72895 0.47779 1.00000
  Ni2 Ni 0.31123 0.52221 0.27105 1.00000
  Ni3 Ni 0.81123 0.27105 0.52221 1.00000
  Ni4 Ni 0.68877 0.47779 0.72895 1.00000
  Rh1 Rh 0.52806 0.06970 0.81145 1.00000
  Rh2 Rh 0.97194 0.18855 0.93030 1.00000
  Rh3 Rh 0.47194 0.93030 0.18855 1.00000
  Rh4 Rh 0.02806 0.81145 0.06970 1.00000
  Rh5 Rh 0.63874 0.83273 0.59257 1.00000
  Rh6 Rh 0.86126 0.40743 0.16727 1.00000
  Rh7 Rh 0.36126 0.16727 0.40743 1.00000
  Rh8 Rh 0.13874 0.59257 0.83273 1.00000
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