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AlRh4

Alexandria ALEX

Alex-ID: agm005415035 · Space group: I4/mmm (#139)

Basic Information

Formula
AlRh4
Alex-ID
agm005415035
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.84
ų
Cell a
6.8848
Å
Cell b
6.8848
Å
Cell c
6.8848
Å
α angle
150.31
°
β angle
150.31
°
γ angle
42.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlRh4
Al
1.00 · 20.0%
Rh
4.00 · 80.0%

Energy & Stability

Energy above hull
0.5559
eV/atom
Formation energy
0.1159
eV/atom
Corrected total energy
-32.5719
eV
Raw total energy
-32.5719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.9279
Total magnetisation
-0.0067
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

AlRh7 AlRh

Computed at

2023-03-17 09:50:31.488563

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: agm005415035).

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 agm005415035
data_agm005415035
_cell_length_a     6.88477
_cell_length_b     6.88477
_cell_length_c     6.88477
_cell_angle_alpha  150.31412
_cell_angle_beta   150.31412
_cell_angle_gamma  42.48051
_cell_volume       79.84251
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Rh3 Rh 0.59651 0.59651 0.00000 1.00000
  Rh4 Rh 0.40349 0.40349 0.00000 1.00000
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