NdSm2Hf3N6
Alexandria ALEXAlex-ID: agm040321179 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
NdHfN2 SmHfN2
2024-12-28 07:15:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040321179).
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 agm040321179
data_agm040321179
_cell_length_a 5.78679
_cell_length_b 5.78679
_cell_length_c 6.00378
_cell_angle_alpha 80.70836
_cell_angle_beta 99.29164
_cell_angle_gamma 60.04951
_cell_volume 164.88122
_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 0.00000 0.50000 1.00000
Sm1 Sm 0.33331 0.33331 0.50000 1.00000
Sm2 Sm 0.66669 0.66669 0.50000 1.00000
Hf1 Hf 0.16716 0.16716 0.00000 1.00000
Hf2 Hf 0.83284 0.83284 0.00000 1.00000
Hf3 Hf 0.50000 0.50000 0.00000 1.00000
N1 N 0.43225 0.90383 0.78888 1.00000
N2 N 0.23962 0.76038 0.21074 1.00000
N3 N 0.56775 0.09617 0.21112 1.00000
N4 N 0.09617 0.56775 0.78888 1.00000
N5 N 0.76038 0.23962 0.78926 1.00000
N6 N 0.90383 0.43225 0.21112 1.00000
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