NdTl2F8
Alexandria ALEXAlex-ID: agm005997549 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_139_spg164
TlF3 TlF2 NdF3
2023-10-16 12:31:01.758433
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997549).
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 agm005997549
data_agm005997549
_cell_length_a 4.51217
_cell_length_b 7.27308
_cell_length_c 7.27261
_cell_angle_alpha 120.01330
_cell_angle_beta 89.99941
_cell_angle_gamma 90.00274
_cell_volume 206.66484
_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 0.27514 0.33333 0.66673 1.00000
Tl2 Tl 0.72486 0.66667 0.33325 1.00000
Nd1 Nd 0.00000 0.00000 0.99999 1.00000
F1 F 0.22750 0.66667 0.33318 1.00000
F2 F 0.77250 0.33333 0.66678 1.00000
F3 F 0.73947 0.84213 0.15504 1.00000
F4 F 0.26052 0.15509 0.31298 1.00000
F5 F 0.26055 0.68706 0.84206 1.00000
F6 F 0.26053 0.15788 0.84495 1.00000
F7 F 0.73949 0.84490 0.68700 1.00000
F8 F 0.73945 0.31294 0.15794 1.00000
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