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PH3Pt5

Alexandria ALEX

Alex-ID: agm072376909 · Space group: Cm (#8)

Basic Information

Formula
PH3Pt5
Alex-ID
agm072376909
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
108.64
ų
Cell a
3.5511
Å
Cell b
5.5930
Å
Cell c
5.7470
Å
α angle
91.45
°
β angle
107.79
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PH3Pt5
P
1.00 · 11.1%
H
3.00 · 33.3%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.1137
eV/atom
Corrected total energy
-46.5929
eV
Raw total energy
-46.5929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1439
eV
DOS at Fermi level
2.2800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1189_spg1

Decomposition

H3Pt P2Pt5 Pt

Computed at

2024-09-25 20:15:51.794260

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: agm072376909).

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 agm072376909
data_agm072376909
_cell_length_a     3.55109
_cell_length_b     5.59297
_cell_length_c     5.74704
_cell_angle_alpha  91.44541
_cell_angle_beta   107.79460
_cell_angle_gamma  89.94097
_cell_volume       108.64472
_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 0.36305 0.29221 0.61894 1.00000
  H1 H 0.69360 0.91823 0.28281 1.00000
  H2 H 0.11233 0.12602 0.12749 1.00000
  H3 H 0.62475 0.46575 0.14664 1.00000
  Pt1 Pt 0.16519 0.43706 0.22702 1.00000
  Pt2 Pt 0.55178 0.76545 0.99938 1.00000
  Pt3 Pt 0.25055 0.92152 0.39770 1.00000
  Pt4 Pt 0.95222 0.08274 0.79993 1.00000
  Pt5 Pt 0.88261 0.57288 0.65967 1.00000
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