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Cr2Rh

Alexandria ALEX

Alex-ID: agm005500965 · Space group: P-62m (#189)

Basic Information

Formula
Cr2Rh
Alex-ID
agm005500965
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
132.94
ų
Cell a
6.3075
Å
Cell b
6.3075
Å
Cell c
3.8583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Rh
Cr
6.00 · 66.7%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4069
eV/atom
Formation energy
0.3444
eV/atom
Corrected total energy
-76.6946
eV
Raw total energy
-76.6946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6660
Total magnetisation
2.9493
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

CrRh2 Cr

Computed at

2023-03-19 12:46:46.750318

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: agm005500965).

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 agm005500965
data_agm005500965
_cell_length_a     6.30751
_cell_length_b     6.30751
_cell_length_c     3.85832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.93641
_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 0.25520 0.00000 1.00000
  Cr2 Cr 0.00000 0.58293 0.50000 1.00000
  Cr3 Cr 0.25520 0.00000 0.00000 1.00000
  Cr4 Cr 0.74480 0.74480 0.00000 1.00000
  Cr5 Cr 0.58293 0.00000 0.50000 1.00000
  Cr6 Cr 0.41707 0.41707 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
  Rh3 Rh 0.66667 0.33333 0.00000 1.00000
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