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Ba2In4Ag5

Alexandria ALEX

Alex-ID: agm005666767 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2In4Ag5
Alex-ID
agm005666767
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
300.48
ų
Cell a
6.3457
Å
Cell b
6.2992
Å
Cell c
9.2619
Å
α angle
80.06
°
β angle
69.97
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In4Ag5
Ba
2.00 · 18.2%
In
4.00 · 36.4%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.2160
eV/atom
Corrected total energy
-31.5561
eV
Raw total energy
-31.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

BaIn3Ag BaInAg5 BaIn2

Computed at

2023-06-21 09:45:04.567845

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: agm005666767).

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 agm005666767
data_agm005666767
_cell_length_a     6.34571
_cell_length_b     6.29916
_cell_length_c     9.26188
_cell_angle_alpha  80.06378
_cell_angle_beta   69.96638
_cell_angle_gamma  59.75521
_cell_volume       300.47549
_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 0.85705 1.00000 0.28589 1.00000
  Ba2 Ba 0.14295 0.00000 0.71411 1.00000
  In1 In 0.47090 0.31432 0.74387 1.00000
  In2 In 0.52910 0.68568 0.25613 1.00000
  In3 In 0.21478 0.31432 0.25613 1.00000
  In4 In 0.78522 0.68568 0.74387 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.25000 0.50000 0.50000 1.00000
  Ag5 Ag 0.75000 0.50000 0.50000 1.00000
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