Navigation

HEAS Data Platform · Materials Science Database

CrNi5Rh4

Alexandria ALEX

Alex-ID: agm006123736 · Space group: C2/m (#12)

Basic Information

Formula
CrNi5Rh4
Alex-ID
agm006123736
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.43
ų
Cell a
2.6644
Å
Cell b
8.2540
Å
Cell c
10.3466
Å
α angle
143.41
°
β angle
97.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi5Rh4
Cr
1.00 · 10.0%
Ni
5.00 · 50.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3077
eV/atom
Formation energy
0.2577
eV/atom
Corrected total energy
-65.3718
eV
Raw total energy
-65.3717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
15.6039
Total magnetisation
3.5630
μB

Additional Information

Prototype ID

AB4C5_439_spg12

Decomposition

CrRh3 CrRh5 Ni

Computed at

2023-10-11 04:11:40

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: agm006123736).

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 agm006123736
data_agm006123736
_cell_length_a     2.66441
_cell_length_b     8.25401
_cell_length_c     10.34664
_cell_angle_alpha  143.41039
_cell_angle_beta   97.39780
_cell_angle_gamma  90.00000
_cell_volume       132.43227
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.17119 0.37698 0.34238 1.00000
  Ni2 Ni 0.17011 0.80977 0.34021 1.00000
  Ni3 Ni 0.82989 0.19023 0.65979 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.82881 0.62302 0.65762 1.00000
  Rh1 Rh 0.66799 0.08636 0.33599 1.00000
  Rh2 Rh 0.02906 0.30615 0.05811 1.00000
  Rh3 Rh 0.33201 0.91364 0.66401 1.00000
  Rh4 Rh 0.97094 0.69385 0.94189 1.00000
Get direct link