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Al2H5Pt2

Alexandria ALEX

Alex-ID: agm007128927 · Space group: Cm (#8)

Basic Information

Formula
Al2H5Pt2
Alex-ID
agm007128927
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
191.69
ų
Cell a
6.7624
Å
Cell b
6.7624
Å
Cell c
8.5639
Å
α angle
74.22
°
β angle
74.22
°
γ angle
30.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H5Pt2
Al
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2698
eV/atom
Formation energy
-0.1895
eV/atom
Corrected total energy
-75.1432
eV
Raw total energy
-75.1432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1452_spg8

Decomposition

H2 AlPt

Computed at

2024-01-27 15:34:00.409364

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: agm007128927).

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 agm007128927
data_agm007128927
_cell_length_a     6.76238
_cell_length_b     6.76238
_cell_length_c     8.56394
_cell_angle_alpha  74.22099
_cell_angle_beta   74.22099
_cell_angle_gamma  30.67587
_cell_volume       191.69361
_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 0.06524 0.56510 0.91534 1.00000
  Al2 Al 0.56510 0.06524 0.41534 1.00000
  Al3 Al 0.73054 0.23049 0.74654 1.00000
  Al4 Al 0.23049 0.73054 0.24654 1.00000
  H1 H 0.42778 0.92697 0.52095 1.00000
  H2 H 0.48112 0.98143 0.15646 1.00000
  H3 H 0.92697 0.42778 0.02095 1.00000
  H4 H 0.98143 0.48112 0.65646 1.00000
  H5 H 0.38259 0.88261 0.84060 1.00000
  H6 H 0.12434 0.62426 0.10710 1.00000
  H7 H 0.88261 0.38259 0.34060 1.00000
  H8 H 0.62426 0.12434 0.60710 1.00000
  H9 H 0.27180 0.77270 0.51369 1.00000
  H10 H 0.77270 0.27180 0.01369 1.00000
  Pt1 Pt 0.38647 0.88644 0.34944 1.00000
  Pt2 Pt 0.13064 0.63073 0.59981 1.00000
  Pt3 Pt 0.88644 0.38647 0.84944 1.00000
  Pt4 Pt 0.63073 0.13064 0.09981 1.00000
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