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Al2HRh7

Alexandria ALEX

Alex-ID: agm007640503 · Space group: P1 (#1)

Basic Information

Formula
Al2HRh7
Alex-ID
agm007640503
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.76
ų
Cell a
4.6839
Å
Cell b
4.7545
Å
Cell c
6.2247
Å
α angle
82.93
°
β angle
74.95
°
γ angle
78.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2HRh7
Al
2.00 · 20.0%
H
1.00 · 10.0%
Rh
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.3422
eV/atom
Corrected total energy
-65.6129
eV
Raw total energy
-65.6129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
11.1837
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C7_877_spg1

Decomposition

AlRh7 H8Rh3 AlRh

Computed at

2024-03-06 00:47:12.631973

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: agm007640503).

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 agm007640503
data_agm007640503
_cell_length_a     4.68392
_cell_length_b     4.75451
_cell_length_c     6.22472
_cell_angle_alpha  82.92848
_cell_angle_beta   74.94711
_cell_angle_gamma  78.39673
_cell_volume       130.76182
_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 0.43724 0.39022 0.74387 1.00000
  Al2 Al 0.56522 0.61873 0.28504 1.00000
  H1 H 0.99120 0.95216 0.87376 1.00000
  Rh1 Rh 0.24197 0.92897 0.60588 1.00000
  Rh2 Rh 0.12551 0.71337 0.07947 1.00000
  Rh3 Rh 0.33112 0.16080 0.18627 1.00000
  Rh4 Rh 0.66002 0.84830 0.83923 1.00000
  Rh5 Rh 0.87758 0.30533 0.96784 1.00000
  Rh6 Rh 0.77434 0.07854 0.40339 1.00000
  Rh7 Rh 0.99579 0.50359 0.51526 1.00000
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