Sm2HfN3
Alexandria ALEXAlex-ID: agm019474643 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1824_spg62
Sm5HfN6 SmHfN2
2025-04-14 05:15:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019474643).
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 agm019474643
data_agm019474643
_cell_length_a 4.88310
_cell_length_b 6.94315
_cell_length_c 10.42725
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 353.52668
_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
Sm1 Sm 0.25000 0.62755 0.24631 1.00000
Sm2 Sm 0.25000 0.12755 0.25369 1.00000
Sm3 Sm 0.25000 0.62456 0.91260 1.00000
Sm4 Sm 0.25000 0.12456 0.58740 1.00000
Sm5 Sm 0.75000 0.87544 0.41260 1.00000
Sm6 Sm 0.75000 0.37544 0.08740 1.00000
Sm7 Sm 0.75000 0.87245 0.74631 1.00000
Sm8 Sm 0.75000 0.37245 0.75369 1.00000
Hf1 Hf 0.25000 0.63387 0.57133 1.00000
Hf2 Hf 0.25000 0.13387 0.92867 1.00000
Hf3 Hf 0.75000 0.86613 0.07133 1.00000
Hf4 Hf 0.75000 0.36613 0.42867 1.00000
N1 N 0.25000 0.89216 0.07177 1.00000
N2 N 0.25000 0.39216 0.42823 1.00000
N3 N 0.25000 0.84995 0.42857 1.00000
N4 N 0.25000 0.34995 0.07143 1.00000
N5 N 0.25000 0.84738 0.73200 1.00000
N6 N 0.25000 0.34738 0.76800 1.00000
N7 N 0.75000 0.65262 0.23200 1.00000
N8 N 0.75000 0.15262 0.26800 1.00000
N9 N 0.75000 0.65005 0.92857 1.00000
N10 N 0.75000 0.15005 0.57143 1.00000
N11 N 0.75000 0.60784 0.57177 1.00000
N12 N 0.75000 0.10784 0.92823 1.00000
