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Ba2In3Ag

Alexandria ALEX

Alex-ID: agm003428014 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2In3Ag
Alex-ID
agm003428014
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
403.65
ų
Cell a
6.7563
Å
Cell b
6.7563
Å
Cell c
10.3241
Å
α angle
112.25
°
β angle
112.25
°
γ angle
80.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In3Ag
Ba
4.00 · 33.3%
In
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.3557
eV/atom
Corrected total energy
-34.2803
eV
Raw total energy
-34.2803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
11.5083
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

BaAg2 BaIn2

Computed at

2022-02-12 13:17:51.670822

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: agm003428014).

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 agm003428014
data_agm003428014
_cell_length_a     6.75635
_cell_length_b     6.75635
_cell_length_c     10.32411
_cell_angle_alpha  112.25031
_cell_angle_beta   112.25031
_cell_angle_gamma  80.95490
_cell_volume       403.65399
_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 0.75000 0.25000 0.50000 1.00000
  Ba2 Ba 0.74160 0.25840 0.00000 1.00000
  Ba3 Ba 0.25000 0.75000 0.50000 1.00000
  Ba4 Ba 0.25840 0.74160 0.00000 1.00000
  In1 In 0.83322 0.83322 0.17024 1.00000
  In2 In 0.66298 0.66298 0.82976 1.00000
  In3 In 0.16678 0.16678 0.82976 1.00000
  In4 In 0.33702 0.33702 0.17024 1.00000
  In5 In 0.16873 0.16873 0.33747 1.00000
  In6 In 0.83127 0.83127 0.66253 1.00000
  Ag1 Ag 0.66746 0.66746 0.33492 1.00000
  Ag2 Ag 0.33254 0.33254 0.66508 1.00000
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