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BaGa

Alexandria ALEX

Alex-ID: agm004443992 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
BaGa
Alex-ID
agm004443992
Elements
2
Sites
8
Space group
F-43m (#216)
Crystal system
cubic
Volume
433.23
ų
Cell a
7.5667
Å
Cell b
7.5667
Å
Cell c
7.5667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGa
Ba
4.00 · 50.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7825
eV/atom
Formation energy
0.3948
eV/atom
Corrected total energy
-16.6496
eV
Raw total energy
-16.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2494
Total magnetisation
3.7751
μB

Additional Information

Prototype ID

AB_512_spg216

Decomposition

Ba8Ga7 BaGa2

Computed at

2022-05-30 05:21:03.584166

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: agm004443992).

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 agm004443992
data_agm004443992
_cell_length_a     7.56671
_cell_length_b     7.56671
_cell_length_c     7.56671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.23200
_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 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Ba3 Ba 0.50000 0.00000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.25000 0.25000 0.25000 1.00000
  Ga2 Ga 0.25000 0.75000 0.75000 1.00000
  Ga3 Ga 0.75000 0.25000 0.75000 1.00000
  Ga4 Ga 0.75000 0.75000 0.25000 1.00000
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