HfSc4N4
Alexandria ALEXAlex-ID: agm006044892 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4_11_spg87
Sc6N5 Hf5Sc HfSc3N4
2023-08-11 11:33:15.729594
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006044892).
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 agm006044892
data_agm006044892
_cell_length_a 4.52418
_cell_length_b 5.55825
_cell_length_c 5.55934
_cell_angle_alpha 80.44980
_cell_angle_beta 65.97096
_cell_angle_gamma 65.99183
_cell_volume 116.63707
_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 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.60847 0.57933 0.20402 1.00000
Sc2 Sc 0.39153 0.42067 0.79598 1.00000
Sc3 Sc 0.18746 0.20414 0.42062 1.00000
Sc4 Sc 0.81254 0.79586 0.57938 1.00000
N1 N 0.90277 0.39055 0.80351 1.00000
N2 N 0.09723 0.60945 0.19649 1.00000
N3 N 0.29340 0.80360 0.60948 1.00000
N4 N 0.70660 0.19640 0.39052 1.00000
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