Navigation

HEAS Data Platform · Materials Science Database

H8Pt3Pb2

Alexandria ALEX

Alex-ID: agm007270736 · Space group: C2/m (#12)

Basic Information

Formula
H8Pt3Pb2
Alex-ID
agm007270736
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.96
ų
Cell a
5.2129
Å
Cell b
4.7953
Å
Cell c
7.9775
Å
α angle
72.96
°
β angle
89.95
°
γ angle
57.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Pt3Pb2
H
8.00 · 61.5%
Pt
3.00 · 23.1%
Pb
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.0955
eV/atom
Corrected total energy
-52.8400
eV
Raw total energy
-52.8400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
1.9008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_1038_spg12

Decomposition

H3Pt PtPb H6Pb

Computed at

2024-03-10 20:02:13.523255

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: agm007270736).

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 agm007270736
data_agm007270736
_cell_length_a     5.21286
_cell_length_b     4.79534
_cell_length_c     7.97747
_cell_angle_alpha  72.96332
_cell_angle_beta   89.95063
_cell_angle_gamma  57.10951
_cell_volume       156.96300
_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 0.51861 0.82626 0.93655 1.00000
  H2 H 0.48139 0.17374 0.06345 1.00000
  H3 H 0.15478 0.82607 0.93609 1.00000
  H4 H 0.84522 0.17393 0.06391 1.00000
  H5 H 0.36777 0.76125 0.27147 1.00000
  H6 H 0.33572 0.82862 0.58175 1.00000
  H7 H 0.66428 0.17138 0.41825 1.00000
  H8 H 0.63223 0.23875 0.72853 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.79615 0.90763 0.95576 1.00000
  Pt3 Pt 0.20385 0.09237 0.04424 1.00000
  Pb1 Pb 0.05224 0.39410 0.32263 1.00000
  Pb2 Pb 0.94776 0.60590 0.67737 1.00000
Get direct link