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Ba4Ga2O

Alexandria ALEX

Alex-ID: agm005995343 · Space group: C2/m (#12)

Basic Information

Formula
Ba4Ga2O
Alex-ID
agm005995343
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.20
ų
Cell a
4.1798
Å
Cell b
6.9913
Å
Cell c
8.7834
Å
α angle
103.30
°
β angle
103.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ga2O
Ba
4.00 · 57.1%
Ga
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.9359
eV/atom
Corrected total energy
-25.2591
eV
Raw total energy
-24.5568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
5.6395
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_902_spg12

Decomposition

Ba4Ga Ba8Ga7 BaO

Computed at

2023-10-14 09:50:01

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: agm005995343).

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 agm005995343
data_agm005995343
_cell_length_a     4.17976
_cell_length_b     6.99129
_cell_length_c     8.78341
_cell_angle_alpha  103.29886
_cell_angle_beta   103.76470
_cell_angle_gamma  90.00000
_cell_volume       242.20498
_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 0.14666 0.82935 0.29333 1.00000
  Ba2 Ba 0.85334 0.17065 0.70667 1.00000
  Ba3 Ba 0.42997 0.75235 0.85995 1.00000
  Ba4 Ba 0.57003 0.24765 0.14005 1.00000
  Ga1 Ga 0.24426 0.38640 0.48851 1.00000
  Ga2 Ga 0.75574 0.61360 0.51149 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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