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H2Pt

Alexandria ALEX

Alex-ID: agm099428474 · Space group: I-42d (#122)

Basic Information

Formula
H2Pt
Alex-ID
agm099428474
Elements
2
Sites
12
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
99.87
ų
Cell a
5.0692
Å
Cell b
5.0689
Å
Cell c
5.0779
Å
α angle
106.85
°
β angle
106.86
°
γ angle
114.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pt
H
8.00 · 66.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.0293
eV/atom
Corrected total energy
-50.6212
eV
Raw total energy
-50.6212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
0.5309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_247_spg141

Decomposition

H3Pt Pt

Computed at

2025-05-27 15:32:34

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: agm099428474).

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 agm099428474
data_agm099428474
_cell_length_a     5.06916
_cell_length_b     5.06894
_cell_length_c     5.07792
_cell_angle_alpha  106.85408
_cell_angle_beta   106.85541
_cell_angle_gamma  114.77474
_cell_volume       99.86509
_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 0.19378 0.39778 0.60095 1.00000
  H2 H 0.80509 0.99043 0.61959 1.00000
  H3 H 0.24042 0.55508 0.11956 1.00000
  H4 H 0.64776 0.94371 0.10092 1.00000
  H5 H 0.35231 0.03764 0.71391 1.00000
  H6 H 0.71330 0.50949 0.23228 1.00000
  H7 H 0.75944 0.46329 0.73226 1.00000
  H8 H 0.28758 0.10227 0.21388 1.00000
  Pt1 Pt 0.20216 0.75014 0.86881 1.00000
  Pt2 Pt 0.79803 0.25002 0.96454 1.00000
  Pt3 Pt 0.00014 0.95215 0.36877 1.00000
  Pt4 Pt 0.49999 0.54801 0.46452 1.00000
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