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Pm2H4Pt3

Alexandria ALEX

Alex-ID: agm006367126 · Space group: C2/m (#12)

Basic Information

Formula
Pm2H4Pt3
Alex-ID
agm006367126
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.18
ų
Cell a
5.6740
Å
Cell b
5.6740
Å
Cell c
6.7201
Å
α angle
58.86
°
β angle
58.86
°
γ angle
42.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H4Pt3
Pm
2.00 · 22.2%
H
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-0.6529
eV/atom
Corrected total energy
-46.6003
eV
Raw total energy
-46.6003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
3.5676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_38_spg12

Decomposition

PmH3Pt Pm(HPt)3 PmPt2

Computed at

2024-02-24 12:32:33

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: agm006367126).

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 agm006367126
data_agm006367126
_cell_length_a     5.67404
_cell_length_b     5.67404
_cell_length_c     6.72007
_cell_angle_alpha  58.85719
_cell_angle_beta   58.85719
_cell_angle_gamma  42.30359
_cell_volume       121.17700
_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 0.78293 0.78293 0.73587 1.00000
  Pm2 Pm 0.21707 0.21707 0.26413 1.00000
  H1 H 0.70042 0.70042 0.47261 1.00000
  H2 H 0.29958 0.29958 0.52739 1.00000
  H3 H 0.82332 0.82332 0.05396 1.00000
  H4 H 0.17668 0.17668 0.94604 1.00000
  Pt1 Pt 0.50951 0.50951 0.69441 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.49049 0.49049 0.30559 1.00000
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