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HPt4

Alexandria ALEX

Alex-ID: agm005545103 · Space group: C2/c (#15)

Basic Information

Formula
HPt4
Alex-ID
agm005545103
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
133.05
ų
Cell a
4.1329
Å
Cell b
4.9239
Å
Cell c
7.5294
Å
α angle
78.24
°
β angle
74.07
°
γ angle
65.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPt4
H
2.00 · 20.0%
Pt
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
0.0789
eV/atom
Corrected total energy
-54.3949
eV
Raw total energy
-54.3949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
16.7737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_96_spg15

Decomposition

H3Pt Pt

Computed at

2023-05-28 23:48:32.867267

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: agm005545103).

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 agm005545103
data_agm005545103
_cell_length_a     4.13293
_cell_length_b     4.92395
_cell_length_c     7.52942
_cell_angle_alpha  78.23893
_cell_angle_beta   74.07064
_cell_angle_gamma  65.18585
_cell_volume       133.04733
_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 0.26363 0.25000 0.75000 1.00000
  H2 H 0.73637 0.75000 0.25000 1.00000
  Pt1 Pt 0.86207 0.31160 0.94416 1.00000
  Pt2 Pt 0.34677 0.07662 0.18356 1.00000
  Pt3 Pt 0.11783 0.18840 0.55584 1.00000
  Pt4 Pt 0.65323 0.92338 0.81644 1.00000
  Pt5 Pt 0.60695 0.42338 0.31644 1.00000
  Pt6 Pt 0.88217 0.81160 0.44416 1.00000
  Pt7 Pt 0.39305 0.57662 0.68356 1.00000
  Pt8 Pt 0.13793 0.68840 0.05584 1.00000
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