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Cr2Ni5Rh

Alexandria ALEX

Alex-ID: agm003476141 · Space group: Immm (#71)

Basic Information

Formula
Cr2Ni5Rh
Alex-ID
agm003476141
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
92.41
ų
Cell a
2.5239
Å
Cell b
6.2284
Å
Cell c
6.2284
Å
α angle
77.84
°
β angle
78.31
°
γ angle
78.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ni5Rh
Cr
2.00 · 25.0%
Ni
5.00 · 62.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
0.0792
eV/atom
Corrected total energy
-54.8840
eV
Raw total energy
-54.8840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2950
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

CrNi2 Ni CrRh2

Computed at

2022-02-20 12:43:58.408858

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: agm003476141).

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 agm003476141
data_agm003476141
_cell_length_a     2.52392
_cell_length_b     6.22837
_cell_length_c     6.22837
_cell_angle_alpha  77.83717
_cell_angle_beta   78.31010
_cell_angle_gamma  78.31010
_cell_volume       92.40888
_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 0.74294 0.75706 0.75706 1.00000
  Cr2 Cr 0.25706 0.24294 0.24294 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.63273 0.59472 0.13981 1.00000
  Ni3 Ni 0.36727 0.40528 0.86019 1.00000
  Ni4 Ni 0.36727 0.86019 0.40528 1.00000
  Ni5 Ni 0.63273 0.13981 0.59472 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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