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Al2Cr2Rh

Alexandria ALEX

Alex-ID: agm014736786 · Space group: I4/mmm (#139)

Basic Information

Formula
Al2Cr2Rh
Alex-ID
agm014736786
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
64.84
ų
Cell a
7.6243
Å
Cell b
7.6243
Å
Cell c
7.6243
Å
α angle
157.50
°
β angle
157.50
°
γ angle
32.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cr2Rh
Al
2.00 · 40.0%
Cr
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.5149
eV/atom
Corrected total energy
-36.6638
eV
Raw total energy
-36.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

AlCr2 AlRh

Computed at

2024-11-03 07:32:33.277239

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: agm014736786).

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 agm014736786
data_agm014736786
_cell_length_a     7.62430
_cell_length_b     7.62430
_cell_length_c     7.62430
_cell_angle_alpha  157.50227
_cell_angle_beta   157.50227
_cell_angle_gamma  32.02796
_cell_volume       64.84204
_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
  Al1 Al 0.10300 0.10300 0.00000 1.00000
  Al2 Al 0.89700 0.89700 0.00000 1.00000
  Cr1 Cr 0.71164 0.71164 0.00000 1.00000
  Cr2 Cr 0.28836 0.28836 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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