Navigation

HEAS Data Platform · Materials Science Database

H2Pt8Pb3

Alexandria ALEX

Alex-ID: agm006355154 · Space group: C2/m (#12)

Basic Information

Formula
H2Pt8Pb3
Alex-ID
agm006355154
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.08
ų
Cell a
6.9933
Å
Cell b
6.9933
Å
Cell c
9.9153
Å
α angle
44.87
°
β angle
44.87
°
γ angle
47.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pt8Pb3
H
2.00 · 15.4%
Pt
8.00 · 61.5%
Pb
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.0326
eV/atom
Corrected total energy
-66.7331
eV
Raw total energy
-66.7331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.9494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

HPt8Pb3 H3Pt PtPb

Computed at

2024-02-24 02:44:04

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: agm006355154).

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 agm006355154
data_agm006355154
_cell_length_a     6.99327
_cell_length_b     6.99327
_cell_length_c     9.91526
_cell_angle_alpha  44.87440
_cell_angle_beta   44.87440
_cell_angle_gamma  47.41373
_cell_volume       226.07589
_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 0.69969 0.69969 0.35607 1.00000
  H2 H 0.30031 0.30031 0.64393 1.00000
  Pt1 Pt 0.73506 0.73506 0.51458 1.00000
  Pt2 Pt 0.26494 0.26494 0.48542 1.00000
  Pt3 Pt 0.08152 0.56520 0.19487 1.00000
  Pt4 Pt 0.56520 0.08152 0.19487 1.00000
  Pt5 Pt 0.05997 0.05997 0.13844 1.00000
  Pt6 Pt 0.43480 0.91848 0.80513 1.00000
  Pt7 Pt 0.91848 0.43480 0.80513 1.00000
  Pt8 Pt 0.94003 0.94003 0.86156 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.39284 0.39284 0.86390 1.00000
  Pb3 Pb 0.60716 0.60716 0.13610 1.00000
Get direct link