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Al7HRh2

Alexandria ALEX

Alex-ID: agm007310108 · Space group: P1 (#1)

Basic Information

Formula
Al7HRh2
Alex-ID
agm007310108
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
145.20
ų
Cell a
4.9757
Å
Cell b
5.1273
Å
Cell c
6.6582
Å
α angle
86.58
°
β angle
81.52
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al7HRh2
Al
7.00 · 70.0%
H
1.00 · 10.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.4520
eV/atom
Corrected total energy
-48.6814
eV
Raw total energy
-48.6814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
2.6617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_189_spg1

Decomposition

Al9Rh2 AlH3 Al5Rh2

Computed at

2024-03-26 11:06:12.814348

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: agm007310108).

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 agm007310108
data_agm007310108
_cell_length_a     4.97567
_cell_length_b     5.12733
_cell_length_c     6.65822
_cell_angle_alpha  86.57949
_cell_angle_beta   81.52317
_cell_angle_gamma  59.81265
_cell_volume       145.20320
_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 0.99656 0.95360 0.05421 1.00000
  Al2 Al 0.18823 0.20406 0.64649 1.00000
  Al3 Al 0.25291 0.66260 0.68945 1.00000
  Al4 Al 0.63768 0.68313 0.93902 1.00000
  Al5 Al 0.35979 0.30604 0.15821 1.00000
  Al6 Al 0.76488 0.33357 0.38988 1.00000
  Al7 Al 0.79626 0.80389 0.47038 1.00000
  H1 H 0.00095 0.54866 0.05417 1.00000
  Rh1 Rh 0.68856 0.15527 0.77625 1.00000
  Rh2 Rh 0.31418 0.84917 0.32194 1.00000
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