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H5(PtPb)2

Alexandria ALEX

Alex-ID: agm007307720 · Space group: Ima2 (#46)

Basic Information

Formula
H5(PtPb)2
Alex-ID
agm007307720
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
292.76
ų
Cell a
7.6084
Å
Cell b
7.6084
Å
Cell c
7.6084
Å
α angle
133.44
°
β angle
103.04
°
γ angle
94.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5(PtPb)2
H
10.00 · 55.6%
Pt
4.00 · 22.2%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
0.0014
eV/atom
Corrected total energy
-71.5576
eV
Raw total energy
-71.5576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1825_spg46

Decomposition

H3Pt PtPb H6Pb

Computed at

2024-03-26 05:25:14.548901

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: agm007307720).

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 agm007307720
data_agm007307720
_cell_length_a     7.60837
_cell_length_b     7.60837
_cell_length_c     7.60837
_cell_angle_alpha  133.44105
_cell_angle_beta   103.04061
_cell_angle_gamma  94.97669
_cell_volume       292.75536
_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 0.55407 0.23560 0.89017 1.00000
  H2 H 0.44593 0.33610 0.68153 1.00000
  H3 H 0.84542 0.73560 0.68153 1.00000
  H4 H 0.15458 0.83610 0.89017 1.00000
  H5 H 0.84977 0.85187 0.03306 1.00000
  H6 H 0.15023 0.18330 0.00210 1.00000
  H7 H 0.31880 0.35187 0.00210 1.00000
  H8 H 0.68120 0.68330 0.03306 1.00000
  H9 H 0.92836 0.48207 0.91043 1.00000
  H10 H 0.07164 0.98207 0.55370 1.00000
  Pt1 Pt 0.00000 0.99340 0.99340 1.00000
  Pt2 Pt 0.50000 0.49340 0.99340 1.00000
  Pt3 Pt 0.93420 0.77213 0.20633 1.00000
  Pt4 Pt 0.06580 0.27213 0.83793 1.00000
  Pb1 Pb 0.15602 0.38642 0.57913 1.00000
  Pb2 Pb 0.84398 0.42311 0.23039 1.00000
  Pb3 Pb 0.30728 0.88642 0.23039 1.00000
  Pb4 Pb 0.69272 0.92311 0.57913 1.00000
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