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H4Pt2Pb3

Alexandria ALEX

Alex-ID: agm005658453 · Space group: C2/c (#15)

Basic Information

Formula
H4Pt2Pb3
Alex-ID
agm005658453
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
298.34
ų
Cell a
4.7281
Å
Cell b
8.1357
Å
Cell c
8.1357
Å
α angle
73.43
°
β angle
85.21
°
γ angle
85.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Pt2Pb3
H
8.00 · 44.4%
Pt
4.00 · 22.2%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.0300
eV/atom
Corrected total energy
-73.0606
eV
Raw total energy
-73.0605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
4.7482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1005_spg15

Decomposition

Pt2Pb3 PtPb H6Pb

Computed at

2023-06-27 04:34:35.047809

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: agm005658453).

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 agm005658453
data_agm005658453
_cell_length_a     4.72810
_cell_length_b     8.13574
_cell_length_c     8.13574
_cell_angle_alpha  73.43491
_cell_angle_beta   85.21425
_cell_angle_gamma  85.21425
_cell_volume       298.33619
_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 0.29420 0.96529 0.48800 1.00000
  H2 H 0.20580 0.51200 0.03471 1.00000
  H3 H 0.70580 0.03471 0.51200 1.00000
  H4 H 0.79420 0.48800 0.96529 1.00000
  H5 H 0.14727 0.28583 0.33966 1.00000
  H6 H 0.35273 0.66034 0.71417 1.00000
  H7 H 0.85273 0.71417 0.66034 1.00000
  H8 H 0.64727 0.33966 0.28583 1.00000
  Pt1 Pt 0.46341 0.15037 0.35631 1.00000
  Pt2 Pt 0.03659 0.64369 0.84963 1.00000
  Pt3 Pt 0.53659 0.84963 0.64369 1.00000
  Pt4 Pt 0.96341 0.35631 0.15037 1.00000
  Pb1 Pb 0.00030 0.97664 0.22654 1.00000
  Pb2 Pb 0.49970 0.77346 0.02336 1.00000
  Pb3 Pb 0.99970 0.02336 0.77346 1.00000
  Pb4 Pb 0.50030 0.22654 0.97664 1.00000
  Pb5 Pb 0.25000 0.39897 0.60103 1.00000
  Pb6 Pb 0.75000 0.60103 0.39897 1.00000
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