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H9Os3Pd2

Alexandria ALEX

Alex-ID: agm006198744 · Space group: C2/m (#12)

Basic Information

Formula
H9Os3Pd2
Alex-ID
agm006198744
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.91
ų
Cell a
3.6198
Å
Cell b
8.9566
Å
Cell c
5.7794
Å
α angle
116.30
°
β angle
51.46
°
γ angle
127.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H9Os3Pd2
Pd
2.00 · 14.3%
Os
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4033
eV/atom
Formation energy
0.3346
eV/atom
Corrected total energy
-68.5479
eV
Raw total energy
-68.5479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_932_spg12

Decomposition

H4Pd H2 Os

Computed at

2024-02-02 07:31:31

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: agm006198744).

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 agm006198744
data_agm006198744
_cell_length_a     3.61978
_cell_length_b     8.95656
_cell_length_c     5.77936
_cell_angle_alpha  116.29733
_cell_angle_beta   51.45984
_cell_angle_gamma  127.31978
_cell_volume       115.90738
_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
  Pd1 Pd 0.36308 0.70996 0.70346 1.00000
  Pd2 Pd 0.63692 0.29004 0.29654 1.00000
  Os1 Os 0.31191 0.68215 0.21284 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.68809 0.31785 0.78716 1.00000
  H1 H 0.73072 0.68676 0.30249 1.00000
  H2 H 0.19700 0.25283 0.17906 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.80300 0.74717 0.82094 1.00000
  H5 H 0.46445 0.07920 0.64235 1.00000
  H6 H 0.53555 0.92080 0.35765 1.00000
  H7 H 0.26928 0.31324 0.69751 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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