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H2Pt3Pb

Alexandria ALEX

Alex-ID: agm005806801 · Space group: P-1 (#2)

Basic Information

Formula
H2Pt3Pb
Alex-ID
agm005806801
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
172.09
ų
Cell a
4.9894
Å
Cell b
7.4300
Å
Cell c
5.7168
Å
α angle
114.45
°
β angle
83.99
°
γ angle
116.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pt3Pb
H
4.00 · 33.3%
Pt
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.0362
eV/atom
Corrected total energy
-57.3378
eV
Raw total energy
-57.3378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
4.9374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1795_spg2

Decomposition

HPt8Pb3 H3Pt PtPb

Computed at

2023-07-09 22:51:56.021926

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: agm005806801).

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 agm005806801
data_agm005806801
_cell_length_a     4.98940
_cell_length_b     7.43000
_cell_length_c     5.71676
_cell_angle_alpha  114.44594
_cell_angle_beta   83.98665
_cell_angle_gamma  116.33642
_cell_volume       172.09465
_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 0.62780 0.10772 0.91400 1.00000
  H2 H 0.37220 0.89228 0.08600 1.00000
  H3 H 0.74057 0.51150 0.36546 1.00000
  H4 H 0.25943 0.48850 0.63454 1.00000
  Pt1 Pt 0.42307 0.77906 0.74452 1.00000
  Pt2 Pt 0.95672 0.79578 0.48837 1.00000
  Pt3 Pt 0.50587 0.18796 0.71546 1.00000
  Pt4 Pt 0.49413 0.81204 0.28454 1.00000
  Pt5 Pt 0.04328 0.20422 0.51163 1.00000
  Pt6 Pt 0.57693 0.22094 0.25548 1.00000
  Pb1 Pb 0.82770 0.64497 0.89398 1.00000
  Pb2 Pb 0.17230 0.35503 0.10602 1.00000
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