Navigation

HEAS Data Platform · Materials Science Database

Al2H6Pt

Alexandria ALEX

Alex-ID: agm006524948 · Space group: Immm (#71)

Basic Information

Formula
Al2H6Pt
Alex-ID
agm006524948
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
80.06
ų
Cell a
7.4982
Å
Cell b
7.4982
Å
Cell c
7.4982
Å
α angle
159.34
°
β angle
147.38
°
γ angle
38.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H6Pt
Al
2.00 · 22.2%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.5023
eV/atom
Formation energy
0.1910
eV/atom
Corrected total energy
-31.2986
eV
Raw total energy
-31.2986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0680
eV
DOS at Fermi level
1.5838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1043_spg12

Decomposition

AlH9 Al3Pt2 H2

Computed at

2024-08-14 03:04:21.720356

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: agm006524948).

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 agm006524948
data_agm006524948
_cell_length_a     7.49820
_cell_length_b     7.49820
_cell_length_c     7.49820
_cell_angle_alpha  159.33994
_cell_angle_beta   147.38112
_cell_angle_gamma  38.92537
_cell_volume       80.06388
_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 0.65995 0.65995 0.00000 1.00000
  Al2 Al 0.34005 0.34005 0.00000 1.00000
  H1 H 0.94588 0.18157 0.76431 1.00000
  H2 H 0.58274 0.81843 0.76431 1.00000
  H3 H 0.05412 0.81843 0.23569 1.00000
  H4 H 0.72682 0.50000 0.22682 1.00000
  H5 H 0.41726 0.18157 0.23569 1.00000
  H6 H 0.27318 0.50000 0.77318 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
Get direct link