CaNd5Hg6
Alexandria ALEXAlex-ID: agm006117005 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_47_spg65
CaNd2Hg3 NdHg
2023-09-16 06:32:37.817829
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006117005).
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 agm006117005
data_agm006117005
_cell_length_a 5.40859
_cell_length_b 7.68021
_cell_length_c 8.55372
_cell_angle_alpha 90.00007
_cell_angle_beta 71.53021
_cell_angle_gamma 89.99984
_cell_volume 337.01191
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Nd1 Nd 0.66804 0.50000 0.66412 1.00000
Nd2 Nd 0.33599 0.00000 0.32783 1.00000
Nd3 Nd 1.00000 0.50000 0.00000 1.00000
Nd4 Nd 0.66401 0.00000 0.67217 1.00000
Nd5 Nd 0.33196 0.50000 0.33588 1.00000
Hg1 Hg 0.83375 0.75265 0.33220 1.00000
Hg2 Hg 0.83373 0.24735 0.33220 1.00000
Hg3 Hg 0.50003 0.24991 1.00000 1.00000
Hg4 Hg 0.49997 0.75009 1.00000 1.00000
Hg5 Hg 0.16627 0.75265 0.66780 1.00000
Hg6 Hg 0.16625 0.24735 0.66780 1.00000
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