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Re2H2Pt

Alexandria ALEX

Alex-ID: agm002982575 · Space group: P4/mbm (#127)

Basic Information

Formula
Re2H2Pt
Alex-ID
agm002982575
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
118.54
ų
Cell a
6.7096
Å
Cell b
6.7096
Å
Cell c
2.6332
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2H2Pt
Re
4.00 · 40.0%
Pt
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.9024
eV/atom
Formation energy
0.7551
eV/atom
Corrected total energy
-67.3761
eV
Raw total energy
-67.3761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1018
eV
DOS at Fermi level
7.6870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_207_spg127

Decomposition

H10Pt H3Pt Re3Pt

Computed at

2023-03-25 21:43:58.444057

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: agm002982575).

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 agm002982575
data_agm002982575
_cell_length_a     6.70963
_cell_length_b     6.70963
_cell_length_c     2.63315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.54215
_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
  Re1 Re 0.37025 0.87025 0.00000 1.00000
  Re2 Re 0.87025 0.62975 0.00000 1.00000
  Re3 Re 0.62975 0.12975 0.00000 1.00000
  Re4 Re 0.12975 0.37025 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  H1 H 0.10083 0.60083 0.50000 1.00000
  H2 H 0.60083 0.89917 0.50000 1.00000
  H3 H 0.89917 0.39917 0.50000 1.00000
  H4 H 0.39917 0.10083 0.50000 1.00000
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