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Al5Rh6

Alexandria ALEX

Alex-ID: agm007846975 · Space group: Immm (#71)

Basic Information

Formula
Al5Rh6
Alex-ID
agm007846975
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.86
ų
Cell a
7.2535
Å
Cell b
7.2535
Å
Cell c
7.2535
Å
α angle
146.37
°
β angle
131.90
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Rh6
Al
5.00 · 45.5%
Rh
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.9348
eV/atom
Corrected total energy
-73.1188
eV
Raw total energy
-73.1187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_26_spg12

Decomposition

AlRh7 AlRh

Computed at

2024-04-21 06:38:46.913899

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: agm007846975).

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 agm007846975
data_agm007846975
_cell_length_a     7.25346
_cell_length_b     7.25346
_cell_length_c     7.25346
_cell_angle_alpha  146.37156
_cell_angle_beta   131.90400
_cell_angle_gamma  59.96487
_cell_volume       155.86040
_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
  Al2 Al 0.83544 0.33544 0.50000 1.00000
  Al3 Al 0.16456 0.66456 0.50000 1.00000
  Al4 Al 0.66685 0.66685 0.00000 1.00000
  Al5 Al 0.33315 0.33315 0.00000 1.00000
  Rh1 Rh 0.74347 0.50000 0.24347 1.00000
  Rh2 Rh 0.25653 0.50000 0.75653 1.00000
  Rh3 Rh 0.41872 0.16596 0.25276 1.00000
  Rh4 Rh 0.91320 0.16596 0.74724 1.00000
  Rh5 Rh 0.58128 0.83404 0.74724 1.00000
  Rh6 Rh 0.08680 0.83404 0.25276 1.00000
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