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Cr(Ni3Rh4)2

Alexandria ALEX

Alex-ID: agm072398643 · Space group: P-1 (#2)

Basic Information

Formula
Cr(Ni3Rh4)2
Alex-ID
agm072398643
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.08
ų
Cell a
4.5793
Å
Cell b
5.9192
Å
Cell c
7.8175
Å
α angle
93.83
°
β angle
106.39
°
γ angle
105.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Ni3Rh4)2
Cr
1.00 · 6.7%
Ni
6.00 · 40.0%
Rh
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-102.8458
eV
Raw total energy
-102.8458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
23.6349
Total magnetisation
3.6146
μB

Additional Information

Prototype ID

AB6C8_66_spg148

Decomposition

CrRh5 Rh Ni

Computed at

2024-10-05 22:14:43.136921

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: agm072398643).

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 agm072398643
data_agm072398643
_cell_length_a     4.57929
_cell_length_b     5.91920
_cell_length_c     7.81751
_cell_angle_alpha  93.83022
_cell_angle_beta   106.39421
_cell_angle_gamma  105.02744
_cell_volume       194.07868
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.40018 0.39872 0.20460 1.00000
  Ni2 Ni 0.26950 0.59483 0.46679 1.00000
  Ni3 Ni 0.20585 0.20818 0.59846 1.00000
  Ni4 Ni 0.59982 0.60128 0.79540 1.00000
  Ni5 Ni 0.73050 0.40517 0.53321 1.00000
  Ni6 Ni 0.79415 0.79182 0.40154 1.00000
  Rh1 Rh 0.87277 0.19947 0.27381 1.00000
  Rh2 Rh 0.12723 0.80053 0.72619 1.00000
  Rh3 Rh 0.06859 0.40138 0.86328 1.00000
  Rh4 Rh 0.32845 0.99986 0.33387 1.00000
  Rh5 Rh 0.47095 0.79892 0.06711 1.00000
  Rh6 Rh 0.93141 0.59862 0.13672 1.00000
  Rh7 Rh 0.67155 0.00014 0.66613 1.00000
  Rh8 Rh 0.52905 0.20108 0.93289 1.00000
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