Nd5Hg2Ir
Alexandria ALEXAlex-ID: agm040473438 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_36_spg62
Nd4HgIr NdHg
2024-11-15 10:42:34.909035
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040473438).
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 agm040473438
data_agm040473438
_cell_length_a 7.72347
_cell_length_b 9.71476
_cell_length_c 12.54190
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 941.03873
_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 0.55024 0.75000 0.50189 1.00000
Nd2 Nd 0.44976 0.25000 0.49811 1.00000
Nd3 Nd 0.05024 0.25000 0.99811 1.00000
Nd4 Nd 0.94976 0.75000 0.00189 1.00000
Nd5 Nd 0.82089 0.46698 0.58011 1.00000
Nd6 Nd 0.17911 0.53302 0.41989 1.00000
Nd7 Nd 0.32089 0.53302 0.91989 1.00000
Nd8 Nd 0.17911 0.96698 0.41989 1.00000
Nd9 Nd 0.67911 0.46698 0.08011 1.00000
Nd10 Nd 0.82089 0.03302 0.58011 1.00000
Nd11 Nd 0.67911 0.03302 0.08011 1.00000
Nd12 Nd 0.32089 0.96698 0.91989 1.00000
Nd13 Nd 0.65901 0.75000 0.78194 1.00000
Nd14 Nd 0.34099 0.25000 0.21806 1.00000
Nd15 Nd 0.15901 0.25000 0.71806 1.00000
Nd16 Nd 0.84099 0.75000 0.28194 1.00000
Nd17 Nd 0.12258 0.75000 0.69356 1.00000
Nd18 Nd 0.87742 0.25000 0.30644 1.00000
Nd19 Nd 0.62258 0.25000 0.80644 1.00000
Nd20 Nd 0.37742 0.75000 0.19356 1.00000
Hg1 Hg 0.92177 0.00786 0.83540 1.00000
Hg2 Hg 0.07823 0.99214 0.16460 1.00000
Hg3 Hg 0.42177 0.99214 0.66460 1.00000
Hg4 Hg 0.07823 0.50786 0.16460 1.00000
Hg5 Hg 0.57823 0.00786 0.33540 1.00000
Hg6 Hg 0.92177 0.49214 0.83540 1.00000
Hg7 Hg 0.57823 0.49214 0.33540 1.00000
Hg8 Hg 0.42177 0.50786 0.66460 1.00000
Ir1 Ir 0.93243 0.75000 0.50349 1.00000
Ir2 Ir 0.06757 0.25000 0.49651 1.00000
Ir3 Ir 0.43243 0.25000 0.99651 1.00000
Ir4 Ir 0.56757 0.75000 0.00349 1.00000
