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Al7Rh4

Alexandria ALEX

Alex-ID: agm005508657 · Space group: C2/m (#12)

Basic Information

Formula
Al7Rh4
Alex-ID
agm005508657
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.54
ų
Cell a
3.8241
Å
Cell b
7.3372
Å
Cell c
5.9074
Å
α angle
80.20
°
β angle
90.02
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al7Rh4
Al
7.00 · 63.6%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.7436
eV/atom
Corrected total energy
-63.8044
eV
Raw total energy
-63.8044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_3_spg8

Decomposition

Al5Rh2 AlRh

Computed at

2023-03-15 10:49:45.764571

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: agm005508657).

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 agm005508657
data_agm005508657
_cell_length_a     3.82412
_cell_length_b     7.33724
_cell_length_c     5.90735
_cell_angle_alpha  80.20212
_cell_angle_beta   90.02155
_cell_angle_gamma  105.07660
_cell_volume       157.54377
_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 0.99931 0.99894 0.98410 1.00000
  Al2 Al 0.54545 0.09091 0.27273 1.00000
  Al3 Al 0.09160 0.18288 0.56135 1.00000
  Al4 Al 0.18722 0.37456 0.10129 1.00000
  Al5 Al 0.27051 0.54092 0.61501 1.00000
  Al6 Al 0.82040 0.64089 0.93045 1.00000
  Al7 Al 0.90369 0.80726 0.44417 1.00000
  Rh1 Rh 0.64335 0.28731 0.84954 1.00000
  Rh2 Rh 0.71613 0.43266 0.35260 1.00000
  Rh3 Rh 0.37477 0.74916 0.19286 1.00000
  Rh4 Rh 0.44756 0.89451 0.69591 1.00000
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