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Pm4HPt8

Alexandria ALEX

Alex-ID: agm098176451 · Space group: P6/mmm (#191)

Basic Information

Formula
Pm4HPt8
Alex-ID
agm098176451
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
271.64
ų
Cell a
8.8910
Å
Cell b
8.8910
Å
Cell c
3.9679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4HPt8
Pm
4.00 · 30.8%
H
1.00 · 7.7%
Pt
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2417
eV/atom
Formation energy
-0.7435
eV/atom
Corrected total energy
-80.6115
eV
Raw total energy
-80.6115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3408
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

PmH3Pt Pm(HPt)3 PmPt2

Computed at

2025-06-16 01:59:20

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: agm098176451).

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 agm098176451
data_agm098176451
_cell_length_a     8.89104
_cell_length_b     8.89104
_cell_length_c     3.96792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       271.64270
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.16754 0.33508 0.50000 1.00000
  Pt2 Pt 0.16754 0.83246 0.50000 1.00000
  Pt3 Pt 0.66667 0.33333 0.50000 1.00000
  Pt4 Pt 0.66492 0.83246 0.50000 1.00000
  Pt5 Pt 0.33508 0.16754 0.50000 1.00000
  Pt6 Pt 0.33333 0.66667 0.50000 1.00000
  Pt7 Pt 0.83246 0.16754 0.50000 1.00000
  Pt8 Pt 0.83246 0.66492 0.50000 1.00000
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