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Al2H8PtPb

Alexandria ALEX

Alex-ID: agm007601524 · Space group: P-1 (#2)

Basic Information

Formula
Al2H8PtPb
Alex-ID
agm007601524
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.92
ų
Cell a
4.4802
Å
Cell b
4.7223
Å
Cell c
7.1212
Å
α angle
94.07
°
β angle
106.69
°
γ angle
113.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H8PtPb
Al
2.00 · 16.7%
H
8.00 · 66.7%
Pt
1.00 · 8.3%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3312
eV/atom
Formation energy
0.0747
eV/atom
Corrected total energy
-42.3088
eV
Raw total energy
-42.3088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1448
eV
DOS at Fermi level
1.4347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

H6Pb AlH9 AlH3 Al3Pt2

Computed at

2024-02-08 01:55:15

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: agm007601524).

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 agm007601524
data_agm007601524
_cell_length_a     4.48022
_cell_length_b     4.72228
_cell_length_c     7.12116
_cell_angle_alpha  94.06501
_cell_angle_beta   106.68801
_cell_angle_gamma  113.02778
_cell_volume       129.91613
_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 0.60827 0.74954 0.23565 1.00000
  Al2 Al 0.39173 0.25046 0.76435 1.00000
  H1 H 0.45680 0.76734 0.42134 1.00000
  H2 H 0.38611 0.33521 0.10730 1.00000
  H3 H 0.54320 0.23266 0.57866 1.00000
  H4 H 0.95538 0.10868 0.22986 1.00000
  H5 H 0.04462 0.89132 0.77014 1.00000
  H6 H 0.23820 0.79800 0.08110 1.00000
  H7 H 0.76180 0.20200 0.91890 1.00000
  H8 H 0.61389 0.66479 0.89270 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
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