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Cr4Rh3

Alexandria ALEX

Alex-ID: agm005486967 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr4Rh3
Alex-ID
agm005486967
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.54
ų
Cell a
11.0421
Å
Cell b
11.0421
Å
Cell c
11.0421
Å
α angle
164.88
°
β angle
164.88
°
γ angle
21.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Rh3
Cr
4.00 · 57.1%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
0.0777
eV/atom
Corrected total energy
-60.0038
eV
Raw total energy
-60.0038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2192
Total magnetisation
0.3234
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

CrRh2 Cr

Computed at

2023-03-18 00:21:05.395590

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: agm005486967).

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 agm005486967
data_agm005486967
_cell_length_a     11.04209
_cell_length_b     11.04209
_cell_length_c     11.04209
_cell_angle_alpha  164.88393
_cell_angle_beta   164.88393
_cell_angle_gamma  21.44029
_cell_volume       91.54195
_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 0.86754 0.86754 0.00000 1.00000
  Cr2 Cr 0.57686 0.57686 0.00000 1.00000
  Cr3 Cr 0.42314 0.42314 0.00000 1.00000
  Cr4 Cr 0.13246 0.13246 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.70612 0.70612 0.00000 1.00000
  Rh3 Rh 0.29388 0.29388 0.00000 1.00000
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