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H8Os3Pd2

Alexandria ALEX

Alex-ID: agm006409753 · Space group: P-1 (#2)

Basic Information

Formula
H8Os3Pd2
Alex-ID
agm006409753
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
106.25
ų
Cell a
4.6918
Å
Cell b
4.7854
Å
Cell c
5.4303
Å
α angle
116.01
°
β angle
88.86
°
γ angle
103.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Os3Pd2
H
8.00 · 61.5%
Os
3.00 · 23.1%
Pd
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2974
eV/atom
Formation energy
0.2235
eV/atom
Corrected total energy
-67.0873
eV
Raw total energy
-67.0873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
7.0677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_99_spg12

Decomposition

H4Pd Os

Computed at

2024-02-29 19:50:08.030713

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: agm006409753).

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 agm006409753
data_agm006409753
_cell_length_a     4.69176
_cell_length_b     4.78539
_cell_length_c     5.43028
_cell_angle_alpha  116.01467
_cell_angle_beta   88.86018
_cell_angle_gamma  103.14763
_cell_volume       106.24990
_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
  H1 H 0.85320 0.72732 0.34334 1.00000
  H2 H 0.14682 0.27267 0.65665 1.00000
  H3 H 0.78187 0.74466 0.96617 1.00000
  H4 H 0.21807 0.25535 0.03383 1.00000
  H5 H 0.77455 0.25090 0.89146 1.00000
  H6 H 0.74647 0.27832 0.30767 1.00000
  H7 H 0.25352 0.72167 0.69232 1.00000
  H8 H 0.22546 0.74911 0.10855 1.00000
  Os1 Os 0.50000 0.99999 0.99999 1.00000
  Os2 Os 0.00979 0.04033 0.27115 1.00000
  Os3 Os 0.99022 0.95969 0.72885 1.00000
  Pd1 Pd 0.57217 0.34188 0.64548 1.00000
  Pd2 Pd 0.42785 0.65810 0.35451 1.00000
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