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P5(HPt6)2

Alexandria ALEX

Alex-ID: agm007270770 · Space group: C2/m (#12)

Basic Information

Formula
P5(HPt6)2
Alex-ID
agm007270770
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.40
ų
Cell a
7.1730
Å
Cell b
7.1730
Å
Cell c
7.6691
Å
α angle
63.84
°
β angle
63.84
°
γ angle
57.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P5(HPt6)2
P
5.00 · 26.3%
H
2.00 · 10.5%
Pt
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1704
eV/atom
Formation energy
-0.1701
eV/atom
Corrected total energy
-109.8180
eV
Raw total energy
-109.8180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_65_spg12

Decomposition

H3Pt P2Pt5 P2Pt

Computed at

2024-03-15 16:07:31.305288

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: agm007270770).

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 agm007270770
data_agm007270770
_cell_length_a     7.17297
_cell_length_b     7.17297
_cell_length_c     7.66914
_cell_angle_alpha  63.84349
_cell_angle_beta   63.84349
_cell_angle_gamma  57.40185
_cell_volume       287.39681
_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 0.67344 0.67344 0.64355 1.00000
  P2 P 0.75539 0.75539 0.06194 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  P4 P 0.24461 0.24461 0.93806 1.00000
  P5 P 0.32656 0.32656 0.35645 1.00000
  H1 H 0.18738 0.81262 0.00000 1.00000
  H2 H 0.81262 0.18738 0.00000 1.00000
  Pt1 Pt 0.01490 0.01490 0.17551 1.00000
  Pt2 Pt 0.86656 0.45964 0.91292 1.00000
  Pt3 Pt 0.45964 0.86656 0.91292 1.00000
  Pt4 Pt 0.92327 0.36594 0.48876 1.00000
  Pt5 Pt 0.36594 0.92327 0.48876 1.00000
  Pt6 Pt 0.45077 0.45077 0.70518 1.00000
  Pt7 Pt 0.54923 0.54923 0.29482 1.00000
  Pt8 Pt 0.07673 0.63406 0.51124 1.00000
  Pt9 Pt 0.63406 0.07673 0.51124 1.00000
  Pt10 Pt 0.13344 0.54036 0.08708 1.00000
  Pt11 Pt 0.54036 0.13344 0.08708 1.00000
  Pt12 Pt 0.98510 0.98510 0.82449 1.00000
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