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HEAS Data Platform · Materials Science Database

Pm2PHPt6

Alexandria ALEX

Alex-ID: agm007296371 · Space group: R3m (#160)

Basic Information

Formula
Pm2PHPt6
Alex-ID
agm007296371
Elements
4
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
169.11
ų
Cell a
6.7215
Å
Cell b
6.7215
Å
Cell c
6.7215
Å
α angle
50.99
°
β angle
50.99
°
γ angle
50.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PHPt6
Pm
2.00 · 20.0%
P
1.00 · 10.0%
H
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.8266
eV/atom
Corrected total energy
-62.9453
eV
Raw total energy
-62.9453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_392_spg2

Decomposition

PmPt3 Pm(HPt)3 PmPPt3

Computed at

2024-03-16 10:20:38.655996

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: agm007296371).

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 agm007296371
data_agm007296371
_cell_length_a     6.72154
_cell_length_b     6.72154
_cell_length_c     6.72154
_cell_angle_alpha  50.98834
_cell_angle_beta   50.98834
_cell_angle_gamma  50.98834
_cell_volume       169.11162
_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
  Pm1 Pm 0.28235 0.28235 0.28235 1.00000
  Pm2 Pm 0.72875 0.72875 0.72875 1.00000
  P1 P 0.00802 0.00802 0.00802 1.00000
  H1 H 0.41887 0.41887 0.41887 1.00000
  Pt1 Pt 0.27341 0.27341 0.79466 1.00000
  Pt2 Pt 0.24247 0.74275 0.74275 1.00000
  Pt3 Pt 0.27341 0.79466 0.27341 1.00000
  Pt4 Pt 0.74275 0.24247 0.74275 1.00000
  Pt5 Pt 0.79466 0.27341 0.27341 1.00000
  Pt6 Pt 0.74275 0.74275 0.24247 1.00000
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