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Cr2Rh

Alexandria ALEX

Alex-ID: agm005474718 · Space group: Cm (#8)

Basic Information

Formula
Cr2Rh
Alex-ID
agm005474718
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
75.57
ų
Cell a
4.9654
Å
Cell b
4.9654
Å
Cell c
6.2017
Å
α angle
75.64
°
β angle
75.64
°
γ angle
30.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Rh
Cr
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
0.0838
eV/atom
Corrected total energy
-52.6934
eV
Raw total energy
-52.6934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.4156
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB2_2010_spg12

Decomposition

CrRh2 Cr

Computed at

2023-03-20 15:48:34.407840

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: agm005474718).

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 agm005474718
data_agm005474718
_cell_length_a     4.96543
_cell_length_b     4.96543
_cell_length_c     6.20166
_cell_angle_alpha  75.64096
_cell_angle_beta   75.64096
_cell_angle_gamma  30.75873
_cell_volume       75.56849
_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 0.99564 0.99564 0.00666 1.00000
  Cr2 Cr 0.60825 0.60825 0.27535 1.00000
  Cr3 Cr 0.33115 0.33115 0.33514 1.00000
  Cr4 Cr 0.67214 0.67214 0.66297 1.00000
  Rh1 Rh 0.95196 0.95196 0.60244 1.00000
  Rh2 Rh 0.27420 0.27420 0.95076 1.00000
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