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H4Pt3

Alexandria ALEX

Alex-ID: agm006245083 · Space group: I-43d (#220)

Basic Information

Formula
H4Pt3
Alex-ID
agm006245083
Elements
2
Sites
14
Space group
I-43d (#220)
Crystal system
cubic
Volume
133.71
ų
Cell a
5.5794
Å
Cell b
5.5794
Å
Cell c
5.5794
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Pt3
H
8.00 · 57.1%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
0.1282
eV/atom
Corrected total energy
-60.6509
eV
Raw total energy
-60.6509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_1855_spg122

Decomposition

H3Pt Pt

Computed at

2024-02-21 09:47:18

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: agm006245083).

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 agm006245083
data_agm006245083
_cell_length_a     5.57944
_cell_length_b     5.57944
_cell_length_c     5.57944
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       133.70600
_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 0.00000 0.48726 0.50000 1.00000
  H2 H 0.98726 0.50000 0.00000 1.00000
  H3 H 0.50000 0.00000 0.98726 1.00000
  H4 H 0.51274 0.51274 0.51274 1.00000
  H5 H 0.50000 0.00000 0.48726 1.00000
  H6 H 0.01274 0.01274 0.01274 1.00000
  H7 H 0.00000 0.98726 0.50000 1.00000
  H8 H 0.48726 0.50000 0.00000 1.00000
  Pt1 Pt 0.12500 0.87500 0.25000 1.00000
  Pt2 Pt 0.75000 0.37500 0.62500 1.00000
  Pt3 Pt 0.25000 0.12500 0.87500 1.00000
  Pt4 Pt 0.62500 0.75000 0.37500 1.00000
  Pt5 Pt 0.87500 0.25000 0.12500 1.00000
  Pt6 Pt 0.37500 0.62500 0.75000 1.00000
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