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Na2H12Os3Pd

Alexandria ALEX

Alex-ID: agm006677832 · Space group: R-3m (#166)

Basic Information

Formula
Na2H12Os3Pd
Alex-ID
agm006677832
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.36
ų
Cell a
6.0787
Å
Cell b
6.0787
Å
Cell c
6.0787
Å
α angle
57.95
°
β angle
57.95
°
γ angle
57.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2H12Os3Pd
Na
2.00 · 11.1%
H
12.00 · 66.7%
Os
3.00 · 16.7%
Pd
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
-0.0324
eV/atom
Corrected total energy
-80.9804
eV
Raw total energy
-80.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
5.1658
Total magnetisation
0.9613
μB

Additional Information

Prototype ID

AB2C3D12_164_spg160

Decomposition

H4Pd Na2H8Os Os

Computed at

2024-01-28 19:55:00.071550

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: agm006677832).

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 agm006677832
data_agm006677832
_cell_length_a     6.07867
_cell_length_b     6.07867
_cell_length_c     6.07867
_cell_angle_alpha  57.95261
_cell_angle_beta   57.95261
_cell_angle_gamma  57.95261
_cell_volume       151.36112
_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
  Na1 Na 0.37324 0.37324 0.37324 1.00000
  Na2 Na 0.62676 0.62676 0.62676 1.00000
  H1 H 0.63713 0.12594 0.63713 1.00000
  H2 H 0.10457 0.63443 0.10457 1.00000
  H3 H 0.10457 0.10457 0.63443 1.00000
  H4 H 0.63713 0.63713 0.12594 1.00000
  H5 H 0.63443 0.10457 0.10457 1.00000
  H6 H 0.12594 0.63713 0.63713 1.00000
  H7 H 0.36287 0.87406 0.36287 1.00000
  H8 H 0.89543 0.36557 0.89543 1.00000
  H9 H 0.89543 0.89543 0.36557 1.00000
  H10 H 0.36287 0.36287 0.87406 1.00000
  H11 H 0.36557 0.89543 0.89543 1.00000
  H12 H 0.87406 0.36287 0.36287 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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