Ba5NdTl6
Alexandria ALEXAlex-ID: agm006111841 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
NdTl BaTl
2023-08-18 21:09:12.207056
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111841).
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 agm006111841
data_agm006111841
_cell_length_a 5.99441
_cell_length_b 8.33654
_cell_length_c 10.41416
_cell_angle_alpha 66.39488
_cell_angle_beta 73.09680
_cell_angle_gamma 89.99872
_cell_volume 452.23602
_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
Tl1 Tl 0.84512 0.62585 0.30805 1.00000
Tl2 Tl 0.84511 0.06619 0.30826 1.00000
Tl3 Tl 0.50036 0.79152 0.99984 1.00000
Tl4 Tl 0.49964 0.20848 0.00016 1.00000
Tl5 Tl 0.15489 0.93381 0.69174 1.00000
Tl6 Tl 0.15488 0.37415 0.69195 1.00000
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
Ba1 Ba 0.68510 0.18463 0.63072 1.00000
Ba2 Ba 0.33992 0.34042 0.31960 1.00000
Ba3 Ba 0.00000 0.50000 0.00000 1.00000
Ba4 Ba 0.66008 0.65958 0.68040 1.00000
Ba5 Ba 0.31490 0.81537 0.36928 1.00000
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