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Pm2H5Pt3

Alexandria ALEX

Alex-ID: agm006357399 · Space group: P-1 (#2)

Basic Information

Formula
Pm2H5Pt3
Alex-ID
agm006357399
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.12
ų
Cell a
5.8252
Å
Cell b
8.0572
Å
Cell c
6.0901
Å
α angle
113.44
°
β angle
82.70
°
γ angle
102.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H5Pt3
Pm
4.00 · 20.0%
H
10.00 · 50.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.6599
eV/atom
Corrected total energy
-101.1252
eV
Raw total energy
-101.1252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1330
eV
DOS at Fermi level
3.0262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_701_spg2

Decomposition

PmH3Pt Pm(HPt)3 PmPt2

Computed at

2024-02-24 15:41:25

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: agm006357399).

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 agm006357399
data_agm006357399
_cell_length_a     5.82516
_cell_length_b     8.05721
_cell_length_c     6.09010
_cell_angle_alpha  113.44346
_cell_angle_beta   82.69864
_cell_angle_gamma  102.08490
_cell_volume       256.12395
_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 0.16178 0.24324 0.75373 1.00000
  Pm2 Pm 0.69208 0.25038 0.24294 1.00000
  Pm3 Pm 0.83822 0.75676 0.24627 1.00000
  Pm4 Pm 0.30792 0.74962 0.75706 1.00000
  H1 H 0.35242 0.09116 0.37248 1.00000
  H2 H 0.62642 0.89085 0.04823 1.00000
  H3 H 0.64758 0.90884 0.62752 1.00000
  H4 H 0.37358 0.10915 0.95177 1.00000
  H5 H 0.46252 0.47191 0.67290 1.00000
  H6 H 0.53748 0.52809 0.32710 1.00000
  H7 H 0.93803 0.11494 0.38925 1.00000
  H8 H 0.06197 0.88506 0.61075 1.00000
  H9 H 0.99027 0.47587 0.17160 1.00000
  H10 H 0.00973 0.52413 0.82840 1.00000
  Pt1 Pt 0.35197 0.85789 0.30568 1.00000
  Pt2 Pt 0.73562 0.50165 0.75175 1.00000
  Pt3 Pt 0.64803 0.14211 0.69432 1.00000
  Pt4 Pt 0.26438 0.49835 0.24825 1.00000
  Pt5 Pt 0.16072 0.11615 0.17759 1.00000
  Pt6 Pt 0.83928 0.88385 0.82241 1.00000
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