Ba3(SnAs2)2
Alexandria ALEXAlex-ID: agm005649299 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_350_spg15
Ba3(SnAs2)2
2023-06-26 17:48:26.146651
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649299).
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 agm005649299
data_agm005649299
_cell_length_a 8.56256
_cell_length_b 9.08108
_cell_length_c 9.35594
_cell_angle_alpha 119.03282
_cell_angle_beta 91.70445
_cell_angle_gamma 89.99999
_cell_volume 635.70900
_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 0.13041 0.78360 0.74350 1.00000
Ba2 Ba 0.36959 0.04010 0.25650 1.00000
Ba3 Ba 0.86959 0.21640 0.25650 1.00000
Ba4 Ba 0.63041 0.95990 0.74350 1.00000
Ba5 Ba 0.75000 0.51387 1.00000 1.00000
Ba6 Ba 0.25000 0.48613 0.00000 1.00000
Sn1 Sn 0.51404 0.53983 0.36617 1.00000
Sn2 Sn 0.98596 0.17366 0.63383 1.00000
Sn3 Sn 0.48596 0.46017 0.63383 1.00000
Sn4 Sn 0.01404 0.82634 0.36617 1.00000
As1 As 0.48965 0.73283 0.91264 1.00000
As2 As 0.01035 0.82019 0.08736 1.00000
As3 As 0.51035 0.26717 0.08736 1.00000
As4 As 0.98965 0.17981 0.91264 1.00000
As5 As 0.82720 0.63727 0.44008 1.00000
As6 As 0.67280 0.19719 0.55992 1.00000
As7 As 0.17280 0.36273 0.55992 1.00000
As8 As 0.32720 0.80281 0.44008 1.00000
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