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CrNi2Rh

Alexandria ALEX

Alex-ID: agm002821135 · Space group: I-42d (#122)

Basic Information

Formula
CrNi2Rh
Alex-ID
agm002821135
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
104.88
ų
Cell a
6.5259
Å
Cell b
6.5259
Å
Cell c
5.2305
Å
α angle
51.40
°
β angle
51.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi2Rh
Ni
4.00 · 50.0%
Rh
2.00 · 25.0%
Cr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5062
eV/atom
Formation energy
0.4493
eV/atom
Corrected total energy
-53.4909
eV
Raw total energy
-53.4909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
11.1343
Total magnetisation
3.5945
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

CrNi2 Ni CrRh2

Computed at

2023-03-25 02:37:34.361805

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: agm002821135).

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 agm002821135
data_agm002821135
_cell_length_a     6.52588
_cell_length_b     6.52588
_cell_length_c     5.23051
_cell_angle_alpha  51.40378
_cell_angle_beta   51.40378
_cell_angle_gamma  90.00000
_cell_volume       104.87749
_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
  Ni1 Ni 0.60306 0.12500 0.25000 1.00000
  Ni2 Ni 0.14694 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.39694 0.75000 1.00000
  Ni4 Ni 0.87500 0.85306 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
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