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Ba(In3Ag)2

Alexandria ALEX

Alex-ID: agm097697609 · Space group: P1 (#1)

Basic Information

Formula
Ba(In3Ag)2
Alex-ID
agm097697609
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.28
ų
Cell a
5.6950
Å
Cell b
5.9309
Å
Cell c
7.4747
Å
α angle
96.18
°
β angle
89.26
°
γ angle
83.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(In3Ag)2
Ba
1.00 · 11.1%
In
6.00 · 66.7%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.1063
eV/atom
Corrected total energy
-25.2002
eV
Raw total energy
-25.2002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1252
eV
DOS at Fermi level
3.5612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6236_spg6

Decomposition

Ba(InAg)6 Ba2In7Ag In

Computed at

2025-04-06 17:25:35

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: agm097697609).

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 agm097697609
data_agm097697609
_cell_length_a     5.69501
_cell_length_b     5.93087
_cell_length_c     7.47466
_cell_angle_alpha  96.18036
_cell_angle_beta   89.25583
_cell_angle_gamma  83.44314
_cell_volume       249.27578
_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 0.57264 0.31498 0.58806 1.00000
  In1 In 0.55935 0.33112 0.07529 1.00000
  In2 In 0.55815 0.79342 0.30025 1.00000
  In3 In 0.48883 0.85588 0.89246 1.00000
  In4 In 0.02207 0.00823 0.24136 1.00000
  In5 In 0.99864 0.65537 0.88212 1.00000
  In6 In 0.06101 0.50456 0.29721 1.00000
  Ag1 Ag 0.05257 0.18027 0.89301 1.00000
  Ag2 Ag 0.18674 0.85616 0.58023 1.00000
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