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PH2Pt5

Alexandria ALEX

Alex-ID: agm006019171 · Space group: P2_1/m (#11)

Basic Information

Formula
PH2Pt5
Alex-ID
agm006019171
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
233.30
ų
Cell a
6.5439
Å
Cell b
11.0561
Å
Cell c
5.6452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PH2Pt5
P
2.00 · 12.5%
H
4.00 · 25.0%
Pt
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
-0.0023
eV/atom
Corrected total energy
-84.6950
eV
Raw total energy
-84.6950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_802_spg11

Decomposition

H3Pt P2Pt5 Pt

Computed at

2023-07-10 08:18:05.418657

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: agm006019171).

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 agm006019171
data_agm006019171
_cell_length_a     6.54393
_cell_length_b     11.05614
_cell_length_c     5.64521
_cell_angle_alpha  90.00075
_cell_angle_beta   89.99952
_cell_angle_gamma  145.16598
_cell_volume       233.29802
_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 0.16011 0.82282 0.75000 1.00000
  P2 P 0.83989 0.17718 0.25000 1.00000
  H1 H 0.70795 0.60718 0.39377 1.00000
  H2 H 0.70797 0.60718 0.10623 1.00000
  H3 H 0.29205 0.39282 0.60623 1.00000
  H4 H 0.29203 0.39282 0.89377 1.00000
  Pt1 Pt 0.89753 0.83335 0.00353 1.00000
  Pt2 Pt 0.89753 0.83336 0.49648 1.00000
  Pt3 Pt 0.14241 0.45726 0.50422 1.00000
  Pt4 Pt 0.14241 0.45727 0.99579 1.00000
  Pt5 Pt 0.49778 0.17812 0.25000 1.00000
  Pt6 Pt 0.50222 0.82188 0.75000 1.00000
  Pt7 Pt 0.85759 0.54274 0.49578 1.00000
  Pt8 Pt 0.85759 0.54273 0.00421 1.00000
  Pt9 Pt 0.10247 0.16665 0.99647 1.00000
  Pt10 Pt 0.10247 0.16664 0.50352 1.00000
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