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Al2GaH6Pt

Alexandria ALEX

Alex-ID: agm007884587 · Space group: C2/c (#15)

Basic Information

Formula
Al2GaH6Pt
Alex-ID
agm007884587
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
234.68
ų
Cell a
6.8241
Å
Cell b
6.8241
Å
Cell c
5.2904
Å
α angle
77.86
°
β angle
77.86
°
γ angle
91.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2GaH6Pt
Al
4.00 · 20.0%
Ga
2.00 · 10.0%
H
12.00 · 60.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.3227
eV/atom
Formation energy
0.0382
eV/atom
Corrected total energy
-71.3288
eV
Raw total energy
-71.3288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2400_spg15

Decomposition

AlH9 Ga5Pt Al3Pt2 Ga

Computed at

2024-02-10 15:22:22

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: agm007884587).

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 agm007884587
data_agm007884587
_cell_length_a     6.82409
_cell_length_b     6.82409
_cell_length_c     5.29044
_cell_angle_alpha  77.86279
_cell_angle_beta   77.86279
_cell_angle_gamma  91.95833
_cell_volume       234.68168
_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 0.80079 0.86494 0.13890 1.00000
  Al2 Al 0.13506 0.19921 0.36110 1.00000
  Al3 Al 0.19921 0.13506 0.86110 1.00000
  Al4 Al 0.86494 0.80079 0.63890 1.00000
  Ga1 Ga 0.16932 0.83068 0.25000 1.00000
  Ga2 Ga 0.83068 0.16932 0.75000 1.00000
  H1 H 0.20085 0.44677 0.39633 1.00000
  H2 H 0.55323 0.79915 0.10367 1.00000
  H3 H 0.79915 0.55323 0.60367 1.00000
  H4 H 0.44677 0.20085 0.89633 1.00000
  H5 H 0.91988 0.69820 0.96013 1.00000
  H6 H 0.30180 0.08012 0.53987 1.00000
  H7 H 0.08012 0.30180 0.03987 1.00000
  H8 H 0.69820 0.91988 0.46013 1.00000
  H9 H 0.60627 0.41468 0.06955 1.00000
  H10 H 0.58532 0.39373 0.43045 1.00000
  H11 H 0.39373 0.58532 0.93045 1.00000
  H12 H 0.41468 0.60627 0.56955 1.00000
  Pt1 Pt 0.42450 0.57550 0.25000 1.00000
  Pt2 Pt 0.57550 0.42450 0.75000 1.00000
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