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Al2Ni3Rh7

Alexandria ALEX

Alex-ID: agm026865751 · Space group: P1 (#1)

Basic Information

Formula
Al2Ni3Rh7
Alex-ID
agm026865751
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.59
ų
Cell a
5.1465
Å
Cell b
5.1415
Å
Cell c
6.8239
Å
α angle
100.16
°
β angle
92.23
°
γ angle
115.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ni3Rh7
Al
2.00 · 16.7%
Ni
3.00 · 25.0%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.2873
eV/atom
Corrected total energy
-79.7501
eV
Raw total energy
-79.7501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
16.6700
Total magnetisation
0.5310
μB

Additional Information

Prototype ID

A2B3C7_480_spg2

Decomposition

AlRh7 Al5NiRh6 Ni

Computed at

2025-05-15 09:47:55

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: agm026865751).

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 agm026865751
data_agm026865751
_cell_length_a     5.14648
_cell_length_b     5.14146
_cell_length_c     6.82389
_cell_angle_alpha  100.16467
_cell_angle_beta   92.23146
_cell_angle_gamma  115.12554
_cell_volume       159.59305
_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 0.93318 0.56742 0.67194 1.00000
  Al2 Al 0.28947 0.36624 0.93401 1.00000
  Ni1 Ni 0.77052 0.84342 0.93517 1.00000
  Ni2 Ni 0.43682 0.07649 0.67246 1.00000
  Ni3 Ni 0.60275 0.69712 0.25823 1.00000
  Rh1 Rh 0.61489 0.22136 0.34880 1.00000
  Rh2 Rh 0.91926 0.05252 0.61471 1.00000
  Rh3 Rh 0.12052 0.72656 0.34692 1.00000
  Rh4 Rh 0.42003 0.55894 0.60513 1.00000
  Rh5 Rh 0.29419 0.87374 0.98866 1.00000
  Rh6 Rh 0.79922 0.36753 0.99751 1.00000
  Rh7 Rh 0.09430 0.19193 0.25216 1.00000
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