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PaH6OsPd

Alexandria ALEX

Alex-ID: agm007103735 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
PaH6OsPd
Alex-ID
agm007103735
Elements
4
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
79.35
ų
Cell a
4.6835
Å
Cell b
4.6835
Å
Cell c
4.1878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaH6OsPd
Pa
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-0.1705
eV/atom
Corrected total energy
-46.8946
eV
Raw total energy
-46.8946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

PaPd5 H4Pd PaH6Os Os

Computed at

2024-07-09 19:50:39.941030

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: agm007103735).

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 agm007103735
data_agm007103735
_cell_length_a     4.68350
_cell_length_b     4.68350
_cell_length_c     4.18783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.25718
_cell_volume       79.34670
_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 0.00146 0.99854 0.50000 1.00000
  H1 H 0.02762 0.51111 0.70923 1.00000
  H2 H 0.48982 0.51018 0.29091 1.00000
  H3 H 0.48889 0.97238 0.29077 1.00000
  H4 H 0.02762 0.51111 0.29077 1.00000
  H5 H 0.48889 0.97238 0.70923 1.00000
  H6 H 0.48982 0.51018 0.70909 1.00000
  Os1 Os 0.33649 0.66351 0.00000 1.00000
  Pd1 Pd 0.66868 0.33132 0.00000 1.00000
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