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AlH6PtRh

Alexandria ALEX

Alex-ID: agm007100697 · Space group: Pm (#6)

Basic Information

Formula
AlH6PtRh
Alex-ID
agm007100697
Elements
4
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
80.58
ų
Cell a
4.1426
Å
Cell b
4.7724
Å
Cell c
4.2107
Å
α angle
75.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH6PtRh
Al
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-37.7272
eV
Raw total energy
-37.7272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0595
eV
DOS at Fermi level
0.7235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_205_spg187

Decomposition

H10Pt AlPt2 AlRh H8Rh3

Computed at

2024-03-26 05:06:24.603355

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: agm007100697).

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 agm007100697
data_agm007100697
_cell_length_a     4.14258
_cell_length_b     4.77243
_cell_length_c     4.21068
_cell_angle_alpha  75.46314
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       80.58099
_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 0.00000 0.68281 0.99838 1.00000
  H1 H 0.71101 0.12565 0.07929 1.00000
  H2 H 0.27214 0.10885 0.54117 1.00000
  H3 H 0.27806 0.61907 0.37745 1.00000
  H4 H 0.28899 0.12565 0.07929 1.00000
  H5 H 0.72194 0.61907 0.37745 1.00000
  H6 H 0.72786 0.10885 0.54117 1.00000
  Pt1 Pt 0.00000 0.21432 0.78232 1.00000
  Rh1 Rh 0.50000 0.39764 0.22456 1.00000
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