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P2HPt4

Alexandria ALEX

Alex-ID: agm006496005 · Space group: Cm (#8)

Basic Information

Formula
P2HPt4
Alex-ID
agm006496005
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.94
ų
Cell a
3.4517
Å
Cell b
5.4319
Å
Cell c
6.5816
Å
α angle
97.36
°
β angle
105.01
°
γ angle
108.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2HPt4
P
2.00 · 28.6%
H
1.00 · 14.3%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.1898
eV/atom
Corrected total energy
-39.7403
eV
Raw total energy
-39.7403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_307_spg12

Decomposition

H3Pt P2Pt5 P2Pt

Computed at

2024-03-01 23:13:10.099998

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: agm006496005).

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 agm006496005
data_agm006496005
_cell_length_a     3.45170
_cell_length_b     5.43187
_cell_length_c     6.58158
_cell_angle_alpha  97.35776
_cell_angle_beta   105.00661
_cell_angle_gamma  108.59179
_cell_volume       109.94063
_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 0.54972 0.75591 0.27544 1.00000
  P2 P 0.51286 0.22151 0.73018 1.00000
  H1 H 0.04502 0.99074 0.02790 1.00000
  Pt1 Pt 0.89495 0.22628 0.48626 1.00000
  Pt2 Pt 0.16729 0.75417 0.51561 1.00000
  Pt3 Pt 0.24332 0.48951 0.92438 1.00000
  Pt4 Pt 0.58685 0.06188 0.04023 1.00000
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