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Ba2B4Os5

Alexandria ALEX

Alex-ID: agm002199892 · Space group: Fmm2 (#42)

Basic Information

Formula
Ba2B4Os5
Alex-ID
agm002199892
Elements
3
Sites
11
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
173.66
ų
Cell a
5.7073
Å
Cell b
6.0635
Å
Cell c
6.3698
Å
α angle
77.77
°
β angle
63.36
°
γ angle
61.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2B4Os5
B
4.00 · 36.4%
Os
5.00 · 45.5%
Ba
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-86.5226
eV
Raw total energy
-86.5226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
8.8420
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Ba BaB6 Os

Computed at

2018-07-14 10:36:59

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: agm002199892).

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 agm002199892
data_agm002199892
_cell_length_a     5.70734
_cell_length_b     6.06347
_cell_length_c     6.36983
_cell_angle_alpha  77.76965
_cell_angle_beta   63.36285
_cell_angle_gamma  61.80333
_cell_volume       173.65719
_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
  B1 B 0.78126 0.65574 0.74375 1.00000
  B2 B 0.18189 0.34290 0.25597 1.00000
  B3 B 0.52452 0.65658 0.25608 1.00000
  B4 B 0.43779 0.34371 0.74388 1.00000
  Os1 Os 0.53911 0.99991 0.00014 1.00000
  Os2 Os 0.96427 0.54926 0.99993 1.00000
  Os3 Os 0.51278 0.45164 0.00008 1.00000
  Os4 Os 0.24096 0.49984 0.49968 1.00000
  Os5 Os 0.74078 0.50002 0.49983 1.00000
  Ba1 Ba 0.88882 0.00018 0.29916 1.00000
  Ba2 Ba 0.18766 0.00020 0.70150 1.00000
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