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Cr8Rh

Alexandria ALEX

Alex-ID: agm005504737 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr8Rh
Alex-ID
agm005504737
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.53
ų
Cell a
6.2970
Å
Cell b
6.2970
Å
Cell c
6.2970
Å
α angle
92.95
°
β angle
92.95
°
γ angle
153.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr8Rh
Cr
8.00 · 88.9%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
0.0466
eV/atom
Corrected total energy
-83.9192
eV
Raw total energy
-83.9192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

CrRh2 Cr

Computed at

2023-03-19 12:51:14.731721

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: agm005504737).

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 agm005504737
data_agm005504737
_cell_length_a     6.29703
_cell_length_b     6.29703
_cell_length_c     6.29703
_cell_angle_alpha  92.95433
_cell_angle_beta   92.95433
_cell_angle_gamma  153.75614
_cell_volume       107.52941
_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 0.33560 0.00000 0.33560 1.00000
  Cr2 Cr 0.66440 0.00000 0.66440 1.00000
  Cr3 Cr 0.00000 0.66440 0.66440 1.00000
  Cr4 Cr 0.32381 0.67619 0.00000 1.00000
  Cr5 Cr 0.67619 0.67619 0.35237 1.00000
  Cr6 Cr 0.00000 0.33560 0.33560 1.00000
  Cr7 Cr 0.32381 0.32381 0.64763 1.00000
  Cr8 Cr 0.67619 0.32381 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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