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H4PtPb

Alexandria ALEX

Alex-ID: agm007357938 · Space group: P-1 (#2)

Basic Information

Formula
H4PtPb
Alex-ID
agm007357938
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
138.39
ų
Cell a
4.6650
Å
Cell b
5.0179
Å
Cell c
6.8002
Å
α angle
65.13
°
β angle
101.08
°
γ angle
83.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4PtPb
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.0523
eV/atom
Corrected total energy
-46.1385
eV
Raw total energy
-46.1385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5848
eV
DOS at Fermi level
0.9488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

H3Pt PtPb H6Pb

Computed at

2024-03-15 18:40:30.899579

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: agm007357938).

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 agm007357938
data_agm007357938
_cell_length_a     4.66495
_cell_length_b     5.01793
_cell_length_c     6.80020
_cell_angle_alpha  65.12976
_cell_angle_beta   101.07813
_cell_angle_gamma  83.61126
_cell_volume       138.39113
_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
  H1 H 0.86443 0.93154 0.67437 1.00000
  H2 H 0.52102 0.33094 0.37187 1.00000
  H3 H 0.19941 0.45635 0.93766 1.00000
  H4 H 0.78171 0.22488 0.86982 1.00000
  H5 H 0.13557 0.06846 0.32563 1.00000
  H6 H 0.47898 0.66906 0.62813 1.00000
  H7 H 0.80059 0.54365 0.06234 1.00000
  H8 H 0.21829 0.77512 0.13018 1.00000
  Pt1 Pt 0.82619 0.57390 0.77866 1.00000
  Pt2 Pt 0.17381 0.42610 0.22134 1.00000
  Pb1 Pb 0.72002 0.85502 0.29622 1.00000
  Pb2 Pb 0.27998 0.14498 0.70378 1.00000
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