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Ba3Ni2HOs3

Alexandria ALEX

Alex-ID: agm006629313 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ba3Ni2HOs3
Alex-ID
agm006629313
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
191.70
ų
Cell a
6.3105
Å
Cell b
6.3105
Å
Cell c
5.5586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ni2HOs3
Ba
3.00 · 33.3%
Ni
2.00 · 22.2%
H
1.00 · 11.1%
Os
3.00 · 33.3%

Energy & Stability

Energy above hull
0.7153
eV/atom
Formation energy
0.5958
eV/atom
Corrected total energy
-48.9026
eV
Raw total energy
-48.9026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1298
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D3_30_spg189

Decomposition

Ba6Ni Ba2H6Os Ba2Ni3 Os

Computed at

2024-07-09 23:35:48.889120

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: agm006629313).

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 agm006629313
data_agm006629313
_cell_length_a     6.31047
_cell_length_b     6.31047
_cell_length_c     5.55864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.70044
_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 0.64328 0.64328 0.50000 1.00000
  Ba2 Ba 0.35672 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.35672 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.00000 1.00000
  Ni2 Ni 0.66667 0.33333 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.76745 0.00000 1.00000
  Os2 Os 0.76745 0.00000 0.00000 1.00000
  Os3 Os 0.23255 0.23255 0.00000 1.00000
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