BaSc3Tl5
Alexandria ALEXAlex-ID: agm072215857 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1064_spg191
BaTl3 BaTl2 Sc5Tl4
2024-09-24 19:18:38.049892
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072215857).
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 agm072215857
data_agm072215857
_cell_length_a 6.22724
_cell_length_b 6.22724
_cell_length_c 7.93110
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 266.35171
_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 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.50000 0.50000 0.50000 1.00000
Sc2 Sc 0.50000 0.00000 0.50000 1.00000
Sc3 Sc 0.00000 0.50000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.50000 1.00000
Tl2 Tl 0.66667 0.33333 0.81379 1.00000
Tl3 Tl 0.33333 0.66667 0.18621 1.00000
Tl4 Tl 0.33333 0.66667 0.81379 1.00000
Tl5 Tl 0.66667 0.33333 0.18621 1.00000
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