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BaSrGa

Alexandria ALEX

Alex-ID: agm017307360 · Space group: C2/m (#12)

Basic Information

Formula
BaSrGa
Alex-ID
agm017307360
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.16
ų
Cell a
8.8017
Å
Cell b
8.8017
Å
Cell c
6.9737
Å
α angle
78.80
°
β angle
101.20
°
γ angle
150.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrGa
Ba
2.00 · 33.3%
Sr
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.2461
eV/atom
Corrected total energy
-14.7599
eV
Raw total energy
-14.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
7.9141
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC_616_spg12

Decomposition

Ba4Ga Ba Sr8Ga7

Computed at

2025-04-13 22:16:01

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: agm017307360).

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 agm017307360
data_agm017307360
_cell_length_a     8.80166
_cell_length_b     8.80166
_cell_length_c     6.97372
_cell_angle_alpha  78.79660
_cell_angle_beta   101.20340
_cell_angle_gamma  150.18141
_cell_volume       263.15565
_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 0.84589 0.15411 0.18247 1.00000
  Ba2 Ba 0.15411 0.84589 0.81753 1.00000
  Sr1 Sr 0.59081 0.40919 0.29713 1.00000
  Sr2 Sr 0.40919 0.59081 0.70287 1.00000
  Ga1 Ga 0.76447 0.23553 0.61526 1.00000
  Ga2 Ga 0.23553 0.76447 0.38474 1.00000
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