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BaO2

Alexandria ALEX

Alex-ID: agm005222549 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
BaO2
Alex-ID
agm005222549
Elements
2
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
423.47
ų
Cell a
5.8174
Å
Cell b
7.6842
Å
Cell c
9.4731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaO2
Ba
8.00 · 33.3%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.5948
eV/atom
Formation energy
-1.5941
eV/atom
Corrected total energy
-132.9723
eV
Raw total energy
-125.5128
eV

Electronic Structure

Indirect band gap
0.1892
eV
Direct band gap
0.1986
eV
DOS at Fermi level
2.1154
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2_2482_spg14

Decomposition

BaO3 BaO

Computed at

2023-05-09 22:19:30.621398

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: agm005222549).

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 agm005222549
data_agm005222549
_cell_length_a     5.81738
_cell_length_b     7.68421
_cell_length_c     9.47312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.46732
_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 0.75000 0.88845 0.11312 1.00000
  Ba2 Ba 0.25000 0.61155 0.61312 1.00000
  Ba3 Ba 0.25000 0.11155 0.88688 1.00000
  Ba4 Ba 0.75000 0.38845 0.38688 1.00000
  Ba5 Ba 0.75000 0.93945 0.63871 1.00000
  Ba6 Ba 0.25000 0.56055 0.13871 1.00000
  Ba7 Ba 0.25000 0.06055 0.36129 1.00000
  Ba8 Ba 0.75000 0.43945 0.86129 1.00000
  O1 O 0.75000 0.02436 0.36918 1.00000
  O2 O 0.25000 0.47564 0.86918 1.00000
  O3 O 0.25000 0.97564 0.63082 1.00000
  O4 O 0.75000 0.52436 0.13082 1.00000
  O5 O 0.75000 0.09831 0.88575 1.00000
  O6 O 0.25000 0.40169 0.38575 1.00000
  O7 O 0.25000 0.90169 0.11425 1.00000
  O8 O 0.75000 0.59831 0.61425 1.00000
  O9 O 0.54828 0.26741 0.11176 1.00000
  O10 O 0.04828 0.23259 0.61176 1.00000
  O11 O 0.45172 0.73259 0.88824 1.00000
  O12 O 0.95172 0.76741 0.38824 1.00000
  O13 O 0.45172 0.23259 0.61176 1.00000
  O14 O 0.95172 0.26741 0.11176 1.00000
  O15 O 0.54828 0.76741 0.38824 1.00000
  O16 O 0.04828 0.73259 0.88824 1.00000
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