Hf3ZrSc4N8
Alexandria ALEXAlex-ID: agm004736244 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
HfSc2N3 HfZrN2
2022-07-08 08:56:40.231651
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004736244).
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 agm004736244
data_agm004736244
_cell_length_a 6.41361
_cell_length_b 6.41814
_cell_length_c 6.41354
_cell_angle_alpha 119.97679
_cell_angle_beta 120.00037
_cell_angle_gamma 90.00000
_cell_volume 186.74297
_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
Hf1 Hf 0.50000 0.50000 0.00000 1.00000
Hf2 Hf 0.50000 0.50000 0.50000 1.00000
Hf3 Hf 0.00000 0.50000 0.50000 1.00000
Zr1 Zr 0.00000 0.50000 0.00000 1.00000
Sc1 Sc 0.50000 0.00000 0.00000 1.00000
Sc2 Sc 0.50000 0.00000 0.50000 1.00000
Sc3 Sc 0.00000 0.00000 0.00000 1.00000
Sc4 Sc 0.00000 0.00000 0.50000 1.00000
N1 N 0.25117 0.74703 0.99584 1.00000
N2 N 0.25118 0.74704 0.50236 1.00000
N3 N 0.25202 0.25605 0.50405 1.00000
N4 N 0.74467 0.74703 0.99584 1.00000
N5 N 0.25533 0.25297 0.00416 1.00000
N6 N 0.74798 0.74395 0.49595 1.00000
N7 N 0.74882 0.25296 0.49764 1.00000
N8 N 0.74883 0.25297 0.00416 1.00000
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