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Ba3(GaAg2)2

Alexandria ALEX

Alex-ID: agm005607238 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(GaAg2)2
Alex-ID
agm005607238
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.76
ų
Cell a
4.8067
Å
Cell b
6.6288
Å
Cell c
9.4072
Å
α angle
102.45
°
β angle
90.00
°
γ angle
111.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(GaAg2)2
Ba
3.00 · 33.3%
Ga
2.00 · 22.2%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.2932
eV/atom
Corrected total energy
-25.8706
eV
Raw total energy
-25.8706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
6.3532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

BaGa2 BaAg2

Computed at

2023-06-27 00:28:04.001255

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: agm005607238).

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 agm005607238
data_agm005607238
_cell_length_a     4.80666
_cell_length_b     6.62884
_cell_length_c     9.40722
_cell_angle_alpha  102.45328
_cell_angle_beta   90.00000
_cell_angle_gamma  111.25729
_cell_volume       271.76334
_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 0.66413 0.32825 0.66957 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.33587 0.67175 0.33043 1.00000
  Ga1 Ga 0.61209 0.22418 0.28653 1.00000
  Ga2 Ga 0.38791 0.77582 0.71347 1.00000
  Ag1 Ag 0.71611 0.43222 0.06350 1.00000
  Ag2 Ag 0.28389 0.56778 0.93650 1.00000
  Ag3 Ag 0.93657 0.87315 0.61346 1.00000
  Ag4 Ag 0.06343 0.12685 0.38654 1.00000
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