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Al3H2Rh7

Alexandria ALEX

Alex-ID: agm006392018 · Space group: Cmmm (#65)

Basic Information

Formula
Al3H2Rh7
Alex-ID
agm006392018
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.14
ų
Cell a
9.8558
Å
Cell b
9.8558
Å
Cell c
3.7987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3H2Rh7
Al
3.00 · 25.0%
H
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.5140
eV/atom
Corrected total energy
-75.3439
eV
Raw total energy
-75.3439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0998
eV
DOS at Fermi level
8.3418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_166_spg65

Decomposition

AlRh7 H8Rh3 AlRh

Computed at

2024-02-26 10:37:01

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: agm006392018).

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 agm006392018
data_agm006392018
_cell_length_a     9.85580
_cell_length_b     9.85580
_cell_length_c     3.79867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.66797
_cell_volume       146.14217
_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 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.69187 0.30813 0.50000 1.00000
  Al3 Al 0.30813 0.69187 0.50000 1.00000
  H1 H 0.89658 0.10342 0.00000 1.00000
  H2 H 0.10342 0.89658 0.00000 1.00000
  Rh1 Rh 0.40104 0.59896 0.00000 1.00000
  Rh2 Rh 0.79405 0.20595 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.59896 0.40104 0.00000 1.00000
  Rh5 Rh 0.10037 0.89963 0.50000 1.00000
  Rh6 Rh 0.89963 0.10037 0.50000 1.00000
  Rh7 Rh 0.20595 0.79405 0.00000 1.00000
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