Nd3HgCl3
Alexandria ALEXAlex-ID: agm005994908 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_712_spg12
Nd2Cl3 NdHg
2023-08-04 20:17:44.977612
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994908).
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 agm005994908
data_agm005994908
_cell_length_a 3.88430
_cell_length_b 8.51012
_cell_length_c 12.53331
_cell_angle_alpha 88.40268
_cell_angle_beta 81.08418
_cell_angle_gamma 76.80994
_cell_volume 398.48337
_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
Nd1 Nd 0.09313 0.28470 0.52941 1.00000
Nd2 Nd 0.90687 0.71530 0.47059 1.00000
Nd3 Nd 0.28976 0.18616 0.23408 1.00000
Nd4 Nd 0.71024 0.81384 0.76592 1.00000
Nd5 Nd 0.88760 0.38465 0.84058 1.00000
Nd6 Nd 0.11240 0.61535 0.15942 1.00000
Hg1 Hg 0.39487 0.54631 0.66451 1.00000
Hg2 Hg 0.60513 0.45369 0.33549 1.00000
Cl1 Cl 0.32176 0.95801 0.39827 1.00000
Cl2 Cl 0.67824 0.04199 0.60173 1.00000
Cl3 Cl 0.32647 0.32653 0.02073 1.00000
Cl4 Cl 0.67353 0.67347 0.97927 1.00000
Cl5 Cl 0.94602 0.95696 0.15073 1.00000
Cl6 Cl 0.05398 0.04304 0.84927 1.00000
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