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Al7Rh5

Alexandria ALEX

Alex-ID: agm005512840 · Space group: Cm (#8)

Basic Information

Formula
Al7Rh5
Alex-ID
agm005512840
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
174.32
ų
Cell a
8.5590
Å
Cell b
5.7856
Å
Cell c
3.9509
Å
α angle
110.07
°
β angle
76.75
°
γ angle
82.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al7Rh5
Rh
5.00 · 41.7%
Al
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2658
eV/atom
Formation energy
-0.6881
eV/atom
Corrected total energy
-71.2328
eV
Raw total energy
-71.2328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
5.2190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_99_spg12

Decomposition

Al5Rh2 AlRh

Computed at

2023-03-16 21:34:22

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: agm005512840).

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 agm005512840
data_agm005512840
_cell_length_a     8.55897
_cell_length_b     5.78560
_cell_length_c     3.95093
_cell_angle_alpha  110.06993
_cell_angle_beta   76.74852
_cell_angle_gamma  82.74437
_cell_volume       174.31890
_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 0.23303 0.62932 0.69663 1.00000
  Rh2 Rh 0.51753 0.53892 0.01064 1.00000
  Rh3 Rh 0.22605 0.22204 0.99796 1.00000
  Rh4 Rh 0.49830 0.13289 0.31877 1.00000
  Rh5 Rh 0.78172 0.06865 0.64400 1.00000
  Al1 Al 0.99636 0.00326 0.00310 1.00000
  Al2 Al 0.26548 0.90555 0.31951 1.00000
  Al3 Al 0.49728 0.85830 0.68106 1.00000
  Al4 Al 0.74463 0.76299 0.00943 1.00000
  Al5 Al 0.01170 0.65756 0.32240 1.00000
  Al6 Al 0.71411 0.38796 0.33767 1.00000
  Al7 Al 0.01380 0.33256 0.65883 1.00000
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