Ba2NdTlHg6
Alexandria ALEXAlex-ID: agm004944014 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
NdTl3 NdHg3 BaHg2
2023-01-10 05:05:25.476215
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004944014).
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 agm004944014
data_agm004944014
_cell_length_a 8.22377
_cell_length_b 8.22376
_cell_length_c 8.22380
_cell_angle_alpha 59.99975
_cell_angle_beta 59.99972
_cell_angle_gamma 89.99925
_cell_volume 393.27630
_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 0.25000 0.75000 0.50000 1.00000
Ba2 Ba 0.75000 0.25000 0.50000 1.00000
Nd1 Nd 0.50000 0.50000 0.00000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.24591 0.75409 0.00000 1.00000
Hg2 Hg 0.75408 0.75408 1.00000 1.00000
Hg3 Hg 0.24591 0.24591 0.50817 1.00000
Hg4 Hg 0.75409 0.24591 1.00000 1.00000
Hg5 Hg 0.24592 0.24592 0.00000 1.00000
Hg6 Hg 0.75409 0.75409 0.49183 1.00000
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