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Pa(H4Pt)2

Alexandria ALEX

Alex-ID: agm005963437 · Space group: C2/m (#12)

Basic Information

Formula
Pa(H4Pt)2
Alex-ID
agm005963437
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.44
ų
Cell a
4.2639
Å
Cell b
4.2638
Å
Cell c
8.3959
Å
α angle
121.24
°
β angle
121.24
°
γ angle
59.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(H4Pt)2
Pa
1.00 · 9.1%
H
8.00 · 72.7%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
-0.1461
eV/atom
Corrected total energy
-49.1998
eV
Raw total energy
-49.1998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_984_spg12

Decomposition

PaH4 PaPt3 H2

Computed at

2023-07-10 11:43:46.256311

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: agm005963437).

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 agm005963437
data_agm005963437
_cell_length_a     4.26386
_cell_length_b     4.26384
_cell_length_c     8.39593
_cell_angle_alpha  121.23751
_cell_angle_beta   121.23773
_cell_angle_gamma  59.45466
_cell_volume       105.44420
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88408 0.41260 0.86072 1.00000
  H2 H 0.58740 0.11591 0.13929 1.00000
  H3 H 0.85347 0.85343 0.51405 1.00000
  H4 H 0.14653 0.14657 0.48595 1.00000
  H5 H 0.41260 0.88409 0.86071 1.00000
  H6 H 0.11592 0.58740 0.13928 1.00000
  H7 H 0.57134 0.57136 0.15343 1.00000
  H8 H 0.42866 0.42864 0.84657 1.00000
  Pt1 Pt 0.85779 0.85777 0.30193 1.00000
  Pt2 Pt 0.14221 0.14223 0.69807 1.00000
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