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Ba2SrGa3

Alexandria ALEX

Alex-ID: agm005678477 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2SrGa3
Alex-ID
agm005678477
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
430.01
ų
Cell a
5.2743
Å
Cell b
9.6766
Å
Cell c
9.7158
Å
α angle
119.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrGa3
Ba
4.00 · 33.3%
Sr
2.00 · 16.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.2891
eV/atom
Corrected total energy
-32.7147
eV
Raw total energy
-32.7147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6418
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C3_2327_spg63

Decomposition

SrGa2 Ba8Ga7 Sr8Ga7

Computed at

2023-08-18 00:28:22.058951

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: agm005678477).

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 agm005678477
data_agm005678477
_cell_length_a     5.27433
_cell_length_b     9.67661
_cell_length_c     9.71577
_cell_angle_alpha  119.86677
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.01124
_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 0.50496 0.33795 1.00000
  Ba2 Ba 0.25000 0.49504 0.66205 1.00000
  Ba3 Ba 0.25000 0.83299 0.33795 1.00000
  Ba4 Ba 0.75000 0.16701 0.66205 1.00000
  Sr1 Sr 0.25000 0.16948 1.00000 1.00000
  Sr2 Sr 0.75000 0.83052 0.00000 1.00000
  Ga1 Ga 0.00000 0.15919 0.31838 1.00000
  Ga2 Ga 0.50000 0.84081 0.68162 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Ga5 Ga 0.00000 0.84081 0.68162 1.00000
  Ga6 Ga 0.50000 0.15919 0.31838 1.00000
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