BaIn2Ag
Alexandria ALEXAlex-ID: agm005679800 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
BaIn3Ag BaInAg5 BaIn2
2023-07-11 21:19:59.988036
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679800).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005679800
data_agm005679800
_cell_length_a 6.55391
_cell_length_b 7.96968
_cell_length_c 18.14450
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 947.73433
_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 0.49297 0.25000 0.14084 1.00000
Ba2 Ba 0.99297 0.75000 0.35916 1.00000
Ba3 Ba 0.50703 0.75000 0.85916 1.00000
Ba4 Ba 0.00703 0.25000 0.64084 1.00000
Ba5 Ba 0.78063 0.25000 0.39578 1.00000
Ba6 Ba 0.28063 0.75000 0.10422 1.00000
Ba7 Ba 0.21937 0.75000 0.60422 1.00000
Ba8 Ba 0.71937 0.25000 0.89578 1.00000
In1 In 0.98869 0.05722 0.21402 1.00000
In2 In 0.48869 0.94278 0.28598 1.00000
In3 In 0.01131 0.55722 0.78598 1.00000
In4 In 0.51131 0.44278 0.71402 1.00000
In5 In 0.01131 0.94278 0.78598 1.00000
In6 In 0.51131 0.05722 0.71402 1.00000
In7 In 0.98869 0.44278 0.21402 1.00000
In8 In 0.48869 0.55722 0.28598 1.00000
In9 In 0.77669 0.55738 0.03831 1.00000
In10 In 0.27669 0.44262 0.46169 1.00000
In11 In 0.22331 0.05738 0.96169 1.00000
In12 In 0.72331 0.94262 0.53831 1.00000
In13 In 0.22331 0.44262 0.96169 1.00000
In14 In 0.72331 0.55738 0.53831 1.00000
In15 In 0.77669 0.94262 0.03831 1.00000
In16 In 0.27669 0.05738 0.46169 1.00000
Ag1 Ag 0.26574 0.25000 0.32110 1.00000
Ag2 Ag 0.76574 0.75000 0.17890 1.00000
Ag3 Ag 0.73426 0.75000 0.67890 1.00000
Ag4 Ag 0.23426 0.25000 0.82110 1.00000
Ag5 Ag 0.99776 0.25000 0.07334 1.00000
Ag6 Ag 0.49776 0.75000 0.42666 1.00000
Ag7 Ag 0.00224 0.75000 0.92666 1.00000
Ag8 Ag 0.50224 0.25000 0.57334 1.00000
