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P2H5Pt2

Alexandria ALEX

Alex-ID: agm007307650 · Space group: Cc (#9)

Basic Information

Formula
P2H5Pt2
Alex-ID
agm007307650
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
218.86
ų
Cell a
5.5093
Å
Cell b
5.5093
Å
Cell c
7.8613
Å
α angle
74.63
°
β angle
74.63
°
γ angle
77.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2H5Pt2
P
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
-0.0794
eV/atom
Corrected total energy
-79.8188
eV
Raw total energy
-79.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0740
eV
DOS at Fermi level
0.9836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1632_spg9

Decomposition

H3Pt P2H4Pt P2Pt

Computed at

2024-02-08 05:31:44

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: agm007307650).

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 agm007307650
data_agm007307650
_cell_length_a     5.50934
_cell_length_b     5.50934
_cell_length_c     7.86127
_cell_angle_alpha  74.62651
_cell_angle_beta   74.62651
_cell_angle_gamma  77.16160
_cell_volume       218.85975
_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 0.23833 0.10662 0.74038 1.00000
  P2 P 0.94551 0.88079 0.34729 1.00000
  P3 P 0.10662 0.23833 0.24038 1.00000
  P4 P 0.88079 0.94551 0.84729 1.00000
  H1 H 0.76221 0.01736 0.69373 1.00000
  H2 H 0.33269 0.96841 0.89713 1.00000
  H3 H 0.01736 0.76221 0.19373 1.00000
  H4 H 0.96841 0.33269 0.39713 1.00000
  H5 H 0.65977 0.59613 0.12573 1.00000
  H6 H 0.30723 0.50226 0.89493 1.00000
  H7 H 0.59613 0.65977 0.62573 1.00000
  H8 H 0.50226 0.30723 0.39493 1.00000
  H9 H 0.11405 0.71190 0.46371 1.00000
  H10 H 0.71190 0.11405 0.96371 1.00000
  Pt1 Pt 0.96264 0.53033 0.00320 1.00000
  Pt2 Pt 0.53033 0.96264 0.50320 1.00000
  Pt3 Pt 0.50496 0.32722 0.17222 1.00000
  Pt4 Pt 0.32722 0.50496 0.67222 1.00000
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