NdEr5Hg6
Alexandria ALEXAlex-ID: agm063488198 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
NdEr3Hg4 ErHg
2025-01-02 18:02:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm063488198).
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 agm063488198
data_agm063488198
_cell_length_a 9.08278
_cell_length_b 9.08278
_cell_length_c 9.08278
_cell_angle_alpha 146.58778
_cell_angle_beta 131.12313
_cell_angle_gamma 60.50091
_cell_volume 307.91315
_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 0.00000 0.50000 0.50000 1.00000
Er1 Er 0.16334 0.16334 0.00000 1.00000
Er2 Er 0.33100 0.83100 0.50000 1.00000
Er3 Er 0.50000 0.50000 0.00000 1.00000
Er4 Er 0.66900 0.16900 0.50000 1.00000
Er5 Er 0.83666 0.83666 0.00000 1.00000
Hg1 Hg 0.57015 0.32954 0.24061 1.00000
Hg2 Hg 0.08893 0.32954 0.75939 1.00000
Hg3 Hg 0.73338 0.00000 0.73338 1.00000
Hg4 Hg 0.26662 0.00000 0.26662 1.00000
Hg5 Hg 0.91107 0.67046 0.24061 1.00000
Hg6 Hg 0.42985 0.67046 0.75939 1.00000
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