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Cr2(NiRh)5

Alexandria ALEX

Alex-ID: agm005666457 · Space group: C2/m (#12)

Basic Information

Formula
Cr2(NiRh)5
Alex-ID
agm005666457
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.16
ų
Cell a
3.6540
Å
Cell b
7.7806
Å
Cell c
5.8864
Å
α angle
98.50
°
β angle
71.92
°
γ angle
76.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2(NiRh)5
Cr
2.00 · 16.7%
Ni
5.00 · 41.7%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.0141
eV/atom
Corrected total energy
-85.0924
eV
Raw total energy
-85.0924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.8952
Total magnetisation
1.1680
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

CrRh3 Ni CrRh2

Computed at

2023-06-18 22:58:09.907799

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: agm005666457).

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 agm005666457
data_agm005666457
_cell_length_a     3.65395
_cell_length_b     7.78060
_cell_length_c     5.88637
_cell_angle_alpha  98.50071
_cell_angle_beta   71.91820
_cell_angle_gamma  76.41947
_cell_volume       150.16112
_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 0.33117 0.50545 0.83220 1.00000
  Cr2 Cr 0.66883 0.49455 0.16780 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.66963 0.74323 0.91751 1.00000
  Ni3 Ni 0.33234 0.00338 0.33193 1.00000
  Ni4 Ni 0.66766 0.99662 0.66807 1.00000
  Ni5 Ni 0.33037 0.25677 0.08249 1.00000
  Rh1 Rh 0.66495 0.25583 0.41426 1.00000
  Rh2 Rh 0.98977 0.26132 0.75914 1.00000
  Rh3 Rh 0.01023 0.73868 0.24086 1.00000
  Rh4 Rh 0.33505 0.74417 0.58574 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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