Navigation

HEAS Data Platform · Materials Science Database

P2H5Pt2

Alexandria ALEX

Alex-ID: agm007333201 · Space group: C2 (#5)

Basic Information

Formula
P2H5Pt2
Alex-ID
agm007333201
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
98.72
ų
Cell a
3.6270
Å
Cell b
3.6270
Å
Cell c
7.8852
Å
α angle
101.97
°
β angle
101.97
°
γ angle
81.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2H5Pt2
P
2.00 · 22.2%
H
5.00 · 55.6%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2399
eV/atom
Formation energy
-0.0255
eV/atom
Corrected total energy
-39.4242
eV
Raw total energy
-39.4242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1629_spg5

Decomposition

H3Pt P2H4Pt P2Pt

Computed at

2024-02-09 13:34:55

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: agm007333201).

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 agm007333201
data_agm007333201
_cell_length_a     3.62701
_cell_length_b     3.62701
_cell_length_c     7.88515
_cell_angle_alpha  101.97020
_cell_angle_beta   101.97020
_cell_angle_gamma  81.73987
_cell_volume       98.71787
_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
  P1 P 0.18311 0.81689 0.50000 1.00000
  P2 P 0.24335 0.75665 0.00000 1.00000
  H1 H 0.66242 0.24555 0.76775 1.00000
  H2 H 0.56812 0.79749 0.48388 1.00000
  H3 H 0.94002 0.05998 0.00000 1.00000
  H4 H 0.20251 0.43188 0.51612 1.00000
  H5 H 0.75445 0.33758 0.23225 1.00000
  Pt1 Pt 0.17909 0.22341 0.78031 1.00000
  Pt2 Pt 0.77659 0.82091 0.21969 1.00000
Get direct link