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BaZn2H8Os

Alexandria ALEX

Alex-ID: agm007300263 · Space group: P-3 (#147)

Basic Information

Formula
BaZn2H8Os
Alex-ID
agm007300263
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
127.33
ų
Cell a
4.5864
Å
Cell b
4.5859
Å
Cell c
6.9869
Å
α angle
89.96
°
β angle
89.95
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn2H8Os
Ba
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.2792
eV/atom
Corrected total energy
-44.9770
eV
Raw total energy
-44.9770
eV

Electronic Structure

Indirect band gap
2.3804
eV
Direct band gap
2.5377
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

BaH8Os Zn

Computed at

2024-02-10 18:37:51

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: agm007300263).

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 agm007300263
data_agm007300263
_cell_length_a     4.58644
_cell_length_b     4.58595
_cell_length_c     6.98688
_cell_angle_alpha  89.95882
_cell_angle_beta   89.95244
_cell_angle_gamma  60.04615
_cell_volume       127.32705
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33308 0.33344 0.86012 1.00000
  Zn2 Zn 0.66692 0.66656 0.13988 1.00000
  H1 H 0.07123 0.25140 0.15081 1.00000
  H2 H 0.25143 0.67877 0.15162 1.00000
  H3 H 0.67883 0.07079 0.15206 1.00000
  H4 H 0.92877 0.74860 0.84919 1.00000
  H5 H 0.74857 0.32123 0.84838 1.00000
  H6 H 0.32117 0.92921 0.84794 1.00000
  H7 H 0.33307 0.33332 0.60730 1.00000
  H8 H 0.66693 0.66668 0.39270 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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