Sm2HfN3
Alexandria ALEXAlex-ID: agm033240327 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Sm5HfN6 SmHfN2
2025-04-15 07:30:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033240327).
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 agm033240327
data_agm033240327
_cell_length_a 11.39002
_cell_length_b 10.86289
_cell_length_c 5.97038
_cell_angle_alpha 79.37548
_cell_angle_beta 69.61438
_cell_angle_gamma 31.01014
_cell_volume 346.62376
_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 0.99969 0.99969 0.50031 1.00000
Sm2 Sm 0.41719 0.41719 0.58281 1.00000
Sm3 Sm 0.83281 0.83281 0.66719 1.00000
Sm4 Sm 0.25031 0.25031 0.74969 1.00000
Sm5 Sm 0.74969 0.74969 0.25031 1.00000
Sm6 Sm 0.66719 0.66719 0.83281 1.00000
Sm7 Sm 0.58281 0.58281 0.41719 1.00000
Sm8 Sm 0.50031 0.50031 0.99969 1.00000
Hf1 Hf 0.91678 0.91678 0.08322 1.00000
Hf2 Hf 0.33322 0.33322 0.16678 1.00000
Hf3 Hf 0.16678 0.16678 0.33322 1.00000
Hf4 Hf 0.08322 0.08322 0.91678 1.00000
N1 N 0.66152 0.16149 0.86452 1.00000
N2 N 0.16149 0.66152 0.31248 1.00000
N3 N 0.58848 0.08851 0.38548 1.00000
N4 N 0.08851 0.58848 0.93752 1.00000
N5 N 0.46989 0.03011 0.03011 1.00000
N6 N 0.03011 0.46989 0.46989 1.00000
N7 N 0.93752 0.38548 0.08851 1.00000
N8 N 0.38548 0.93752 0.58848 1.00000
N9 N 0.31248 0.86452 0.16149 1.00000
N10 N 0.86452 0.31248 0.66152 1.00000
N11 N 0.78011 0.21989 0.21989 1.00000
N12 N 0.21989 0.78011 0.78011 1.00000
