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BaH8OsPd4

Alexandria ALEX

Alex-ID: agm006900441 · Space group: P1 (#1)

Basic Information

Formula
BaH8OsPd4
Alex-ID
agm006900441
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.28
ų
Cell a
5.8585
Å
Cell b
5.6961
Å
Cell c
6.9585
Å
α angle
58.29
°
β angle
55.10
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH8OsPd4
Ba
1.00 · 7.1%
H
8.00 · 57.1%
Os
1.00 · 7.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.2040
eV/atom
Corrected total energy
-62.6982
eV
Raw total energy
-62.6982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0916
eV
DOS at Fermi level
1.7561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_137_spg160

Decomposition

BaH8Os Ba(H2Pd)2 HPd Os

Computed at

2024-03-26 09:51:00.122445

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: agm006900441).

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 agm006900441
data_agm006900441
_cell_length_a     5.85852
_cell_length_b     5.69610
_cell_length_c     6.95853
_cell_angle_alpha  58.28837
_cell_angle_beta   55.10064
_cell_angle_gamma  60.01057
_cell_volume       155.27991
_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
  Ba1 Ba 0.79266 0.32577 0.40557 1.00000
  H1 H 0.82457 0.86786 0.27321 1.00000
  H2 H 0.86189 0.32147 0.00978 1.00000
  H3 H 0.77607 0.20896 0.81762 1.00000
  H4 H 0.38549 0.16714 0.21234 1.00000
  H5 H 0.23714 0.22433 0.67615 1.00000
  H6 H 0.12825 0.63872 0.01032 1.00000
  H7 H 0.17862 0.91392 0.14224 1.00000
  H8 H 0.73195 0.77180 0.79515 1.00000
  Os1 Os 0.02185 0.00375 0.95039 1.00000
  Pd1 Pd 0.08598 0.57835 0.79024 1.00000
  Pd2 Pd 0.52806 0.52804 0.92679 1.00000
  Pd3 Pd 0.50801 0.98307 0.01121 1.00000
  Pd4 Pd 0.43946 0.96683 0.47900 1.00000
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