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Cr5Ni5Rh2

Alexandria ALEX

Alex-ID: agm005666469 · Space group: C2/m (#12)

Basic Information

Formula
Cr5Ni5Rh2
Alex-ID
agm005666469
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.09
ų
Cell a
3.7240
Å
Cell b
7.5326
Å
Cell c
5.7887
Å
α angle
98.84
°
β angle
71.24
°
γ angle
75.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Ni5Rh2
Cr
5.00 · 41.7%
Ni
5.00 · 41.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-91.5310
eV
Raw total energy
-91.5310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.6430
Total magnetisation
5.8692
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

CrNi2 Cr CrRh2

Computed at

2023-06-18 22:12:34.709575

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: agm005666469).

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 agm005666469
data_agm005666469
_cell_length_a     3.72399
_cell_length_b     7.53258
_cell_length_c     5.78867
_cell_angle_alpha  98.84060
_cell_angle_beta   71.23653
_cell_angle_gamma  75.68857
_cell_volume       144.08552
_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 0.67948 0.24262 0.39842 1.00000
  Cr2 Cr 0.00063 0.24142 0.75732 1.00000
  Cr3 Cr 0.99937 0.75858 0.24268 1.00000
  Cr4 Cr 0.32052 0.75738 0.60158 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.66379 0.75925 0.91317 1.00000
  Ni3 Ni 0.33087 0.00086 0.33739 1.00000
  Ni4 Ni 0.66913 0.99914 0.66261 1.00000
  Ni5 Ni 0.33621 0.24075 0.08683 1.00000
  Rh1 Rh 0.34231 0.49381 0.82156 1.00000
  Rh2 Rh 0.65769 0.50619 0.17844 1.00000
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