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Al5Rh

Alexandria ALEX

Alex-ID: agm010173352 · Space group: C2/m (#12)

Basic Information

Formula
Al5Rh
Alex-ID
agm010173352
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.06
ų
Cell a
4.8515
Å
Cell b
4.8515
Å
Cell c
4.7901
Å
α angle
80.34
°
β angle
80.34
°
γ angle
120.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Rh
Al
5.00 · 83.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.3637
eV/atom
Corrected total energy
-28.2615
eV
Raw total energy
-28.2615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
2.1601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1322_spg2

Decomposition

Al9Rh2 Al

Computed at

2024-03-02 23:30:49.175226

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: agm010173352).

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 agm010173352
data_agm010173352
_cell_length_a     4.85148
_cell_length_b     4.85148
_cell_length_c     4.79011
_cell_angle_alpha  80.34450
_cell_angle_beta   80.34450
_cell_angle_gamma  120.82631
_cell_volume       91.05891
_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 0.66137 0.33863 0.50000 1.00000
  Al2 Al 0.83430 0.16570 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.16570 0.83430 0.00000 1.00000
  Al5 Al 0.33863 0.66137 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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