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Ba(InAg2)6

Alexandria ALEX

Alex-ID: agm003685227 · Space group: R-3m (#166)

Basic Information

Formula
Ba(InAg2)6
Alex-ID
agm003685227
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
432.76
ų
Cell a
7.8489
Å
Cell b
7.8489
Å
Cell c
7.8489
Å
α angle
103.84
°
β angle
103.84
°
γ angle
103.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(InAg2)6
Ba
1.00 · 5.3%
In
6.00 · 31.6%
Ag
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-52.7469
eV
Raw total energy
-52.7469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
6.5823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Ba(InAg)6 InAg7 BaIn3Ag

Computed at

2022-04-11 06:07:23.708535

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: agm003685227).

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 agm003685227
data_agm003685227
_cell_length_a     7.84889
_cell_length_b     7.84889
_cell_length_c     7.84889
_cell_angle_alpha  103.83786
_cell_angle_beta   103.83786
_cell_angle_gamma  103.83786
_cell_volume       432.75971
_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 0.69901 0.28425 0.28425 1.00000
  In2 In 0.28425 0.28425 0.69901 1.00000
  In3 In 0.28425 0.69901 0.28425 1.00000
  In4 In 0.71575 0.71575 0.30099 1.00000
  In5 In 0.30099 0.71575 0.71575 1.00000
  In6 In 0.71575 0.30099 0.71575 1.00000
  Ag1 Ag 0.88900 0.11100 0.50000 1.00000
  Ag2 Ag 0.87523 0.62325 0.62325 1.00000
  Ag3 Ag 0.62325 0.62325 0.87523 1.00000
  Ag4 Ag 0.37675 0.12477 0.37675 1.00000
  Ag5 Ag 0.37675 0.37675 0.12477 1.00000
  Ag6 Ag 0.12477 0.37675 0.37675 1.00000
  Ag7 Ag 0.11100 0.50000 0.88900 1.00000
  Ag8 Ag 0.50000 0.88900 0.11100 1.00000
  Ag9 Ag 0.11100 0.88900 0.50000 1.00000
  Ag10 Ag 0.88900 0.50000 0.11100 1.00000
  Ag11 Ag 0.50000 0.11100 0.88900 1.00000
  Ag12 Ag 0.62325 0.87523 0.62325 1.00000
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