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Ba2ZnOsBr

Alexandria ALEX

Alex-ID: agm001451663 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2ZnOsBr
Alex-ID
agm001451663
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
181.28
ų
Cell a
6.1079
Å
Cell b
4.8593
Å
Cell c
6.1079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnOsBr
Zn
1.00 · 20.0%
Os
1.00 · 20.0%
Ba
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
1.5555
eV/atom
Formation energy
0.8109
eV/atom
Corrected total energy
-13.9719
eV
Raw total energy
-13.9719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5848
Total magnetisation
1.4685
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ba2Zn BaBr2 Ba2Zn2Br Os

Computed at

2016-09-10 16:27:53

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: agm001451663).

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 agm001451663
data_agm001451663
_cell_length_a     6.10787
_cell_length_b     4.85934
_cell_length_c     6.10787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.28323
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
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