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Al5Rh7

Alexandria ALEX

Alex-ID: agm005509537 · Space group: Pm (#6)

Basic Information

Formula
Al5Rh7
Alex-ID
agm005509537
Elements
2
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
170.70
ų
Cell a
2.8759
Å
Cell b
9.1139
Å
Cell c
7.0287
Å
α angle
67.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Rh7
Rh
7.00 · 58.3%
Al
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2488
eV/atom
Formation energy
-0.6597
eV/atom
Corrected total energy
-78.1041
eV
Raw total energy
-78.1041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
8.5375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_6_spg10

Decomposition

AlRh7 AlRh

Computed at

2023-03-16 21:30:43

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: agm005509537).

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 agm005509537
data_agm005509537
_cell_length_a     2.87588
_cell_length_b     9.11390
_cell_length_c     7.02872
_cell_angle_alpha  67.91013
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.70282
_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
  Rh1 Rh 0.50000 0.20857 0.84069 1.00000
  Rh2 Rh 0.50000 0.37255 0.25095 1.00000
  Rh3 Rh 0.00000 0.46203 0.52684 1.00000
  Rh4 Rh 0.50000 0.63501 0.70463 1.00000
  Rh5 Rh 0.00000 0.67046 0.02668 1.00000
  Rh6 Rh 0.00000 0.88625 0.40281 1.00000
  Rh7 Rh 0.50000 0.92194 0.72973 1.00000
  Al1 Al 0.00000 0.95947 0.00710 1.00000
  Al2 Al 0.50000 0.11528 0.22270 1.00000
  Al3 Al 0.00000 0.17004 0.54657 1.00000
  Al4 Al 0.00000 0.40962 0.93093 1.00000
  Al5 Al 0.50000 0.68877 0.31035 1.00000
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