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Ba2AlIn4Ag3

Alexandria ALEX

Alex-ID: agm004530686 · Space group: P-4m2 (#115)

Basic Information

Formula
Ba2AlIn4Ag3
Alex-ID
agm004530686
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
274.78
ų
Cell a
4.7957
Å
Cell b
4.7957
Å
Cell c
11.9479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlIn4Ag3
Ba
2.00 · 20.0%
Al
1.00 · 10.0%
In
4.00 · 40.0%
Ag
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.2709
eV/atom
Corrected total energy
-29.9327
eV
Raw total energy
-29.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1207
eV
DOS at Fermi level
7.0248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

BaInAg5 BaAl2Ag3 BaIn3Ag BaIn2

Computed at

2022-06-21 01:50:16.355011

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: agm004530686).

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 agm004530686
data_agm004530686
_cell_length_a     4.79568
_cell_length_b     4.79568
_cell_length_c     11.94790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.78423
_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 0.50000 0.00000 0.25362 1.00000
  Ba2 Ba 0.00000 0.50000 0.74638 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.62920 1.00000
  In4 In 0.00000 0.50000 0.37080 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.86481 1.00000
  Ag3 Ag 0.00000 0.50000 0.13519 1.00000
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