Ba5PrTl6
Alexandria ALEXAlex-ID: agm006111845 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
PrTl BaTl
2023-08-18 22:42:34.911391
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111845).
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 agm006111845
data_agm006111845
_cell_length_a 6.00851
_cell_length_b 8.34208
_cell_length_c 10.42796
_cell_angle_alpha 66.41153
_cell_angle_beta 73.02327
_cell_angle_gamma 89.99968
_cell_volume 454.04991
_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
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.84435 0.62388 0.31001 1.00000
Tl2 Tl 0.84440 0.06609 0.31016 1.00000
Tl3 Tl 0.50032 0.79060 0.99985 1.00000
Tl4 Tl 0.49968 0.20940 0.00015 1.00000
Tl5 Tl 0.15560 0.93391 0.68984 1.00000
Tl6 Tl 0.15565 0.37612 0.68999 1.00000
Ba1 Ba 0.68450 0.18421 0.63157 1.00000
Ba2 Ba 0.34018 0.34049 0.31941 1.00000
Ba3 Ba 0.00000 0.50000 0.00000 1.00000
Ba4 Ba 0.65982 0.65951 0.68059 1.00000
Ba5 Ba 0.31550 0.81579 0.36843 1.00000
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