BaCa3Sn2
Alexandria ALEXAlex-ID: agm005609601 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1821_spg12
BaCaSn Ca2Sn
2023-08-07 08:32:39.011663
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005609601).
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 agm005609601
data_agm005609601
_cell_length_a 5.17371
_cell_length_b 10.80983
_cell_length_c 12.41577
_cell_angle_alpha 100.70273
_cell_angle_beta 90.00000
_cell_angle_gamma 103.84556
_cell_volume 661.75243
_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 0.14988 0.29977 0.69651 1.00000
Ba2 Ba 0.85012 0.70023 0.30349 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.04650 0.09301 0.33105 1.00000
Ca2 Ca 0.95350 0.90699 0.66895 1.00000
Ca3 Ca 0.21725 0.43450 0.39115 1.00000
Ca4 Ca 0.78275 0.56550 0.60885 1.00000
Ca5 Ca 0.61966 0.23932 0.20519 1.00000
Ca6 Ca 0.38034 0.76068 0.79481 1.00000
Ca7 Ca 0.50000 0.00000 0.50000 1.00000
Ca8 Ca 0.31988 0.63976 0.04152 1.00000
Ca9 Ca 0.68012 0.36024 0.95848 1.00000
Sn1 Sn 0.18391 0.36782 0.12492 1.00000
Sn2 Sn 0.81609 0.63218 0.87508 1.00000
Sn3 Sn 0.46164 0.92327 0.21211 1.00000
Sn4 Sn 0.53836 0.07673 0.78789 1.00000
Sn5 Sn 0.35660 0.71320 0.53422 1.00000
Sn6 Sn 0.64340 0.28680 0.46578 1.00000
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