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BaInGa2Ag

Alexandria ALEX

Alex-ID: agm077824697 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
BaInGa2Ag
Alex-ID
agm077824697
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
125.41
ų
Cell a
6.6184
Å
Cell b
6.6184
Å
Cell c
6.6184
Å
α angle
138.62
°
β angle
138.62
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInGa2Ag
Ba
1.00 · 20.0%
In
1.00 · 20.0%
Ga
2.00 · 40.0%
Ag
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.3540
eV/atom
Corrected total energy
-15.3724
eV
Raw total energy
-15.3724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
2.4985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_37_spg107

Decomposition

BaIn2GaAg BaGa3Ag

Computed at

2025-03-01 03:00:50

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: agm077824697).

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 agm077824697
data_agm077824697
_cell_length_a     6.61840
_cell_length_b     6.61840
_cell_length_c     6.61840
_cell_angle_alpha  138.61667
_cell_angle_beta   138.61667
_cell_angle_gamma  59.95984
_cell_volume       125.40650
_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
  In1 In 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.38562 0.38562 0.00000 1.00000
  Ga2 Ga 0.61438 0.61438 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
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