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Cr2Ni5Rh4

Alexandria ALEX

Alex-ID: agm005654540 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Ni5Rh4
Alex-ID
agm005654540
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.85
ų
Cell a
6.0662
Å
Cell b
6.0662
Å
Cell c
9.4878
Å
α angle
72.62
°
β angle
72.62
°
γ angle
25.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ni5Rh4
Cr
2.00 · 18.2%
Ni
5.00 · 45.5%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2687
eV/atom
Formation energy
0.2005
eV/atom
Corrected total energy
-75.3659
eV
Raw total energy
-75.3659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.1339
Total magnetisation
0.0118
μB

Additional Information

Prototype ID

A2B4C5_760_spg12

Decomposition

Ni CrRh2

Computed at

2023-06-26 03:05:26.103666

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: agm005654540).

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 agm005654540
data_agm005654540
_cell_length_a     6.06621
_cell_length_b     6.06621
_cell_length_c     9.48784
_cell_angle_alpha  72.62339
_cell_angle_beta   72.62339
_cell_angle_gamma  25.26153
_cell_volume       141.84683
_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 0.68693 0.68693 0.08927 1.00000
  Cr2 Cr 0.31307 0.31307 0.91073 1.00000
  Ni1 Ni 0.69224 0.69224 0.79719 1.00000
  Ni2 Ni 0.30776 0.30776 0.20281 1.00000
  Ni3 Ni 0.82771 0.82771 0.42600 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.17229 0.17229 0.57400 1.00000
  Rh1 Rh 0.38176 0.38176 0.62212 1.00000
  Rh2 Rh 0.99844 0.99844 0.77815 1.00000
  Rh3 Rh 0.61824 0.61824 0.37788 1.00000
  Rh4 Rh 0.00156 0.00156 0.22185 1.00000
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