Ba2LaS6
Alexandria ALEXAlex-ID: agm097368549 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3883_spg38
BaS2 LaS2
2025-04-07 07:23:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097368549).
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
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# CIF generated by HEAS from Alexandria entry agm097368549
data_agm097368549
_cell_length_a 5.25618
_cell_length_b 5.76162
_cell_length_c 9.07507
_cell_angle_alpha 75.07687
_cell_angle_beta 99.30539
_cell_angle_gamma 89.19998
_cell_volume 261.62069
_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 0.93906 0.15916 0.98382 1.00000
Ba2 Ba 0.15141 0.94643 0.49799 1.00000
La1 La 0.58326 0.53054 0.29303 1.00000
S1 S 0.41292 0.53983 0.96383 1.00000
S2 S 0.37588 0.40463 0.59330 1.00000
S3 S 0.04899 0.58804 0.17758 1.00000
S4 S 0.97892 0.40397 0.60601 1.00000
S5 S 0.58818 0.03436 0.28427 1.00000
S6 S 0.42139 0.89304 0.85017 1.00000
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