Er5HfN6
Alexandria ALEXAlex-ID: agm006129405 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_8_spg12
Er5HfN6
2023-09-02 17:33:44.108305
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006129405).
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 agm006129405
data_agm006129405
_cell_length_a 5.85700
_cell_length_b 5.85862
_cell_length_c 5.85616
_cell_angle_alpha 59.98606
_cell_angle_beta 80.39391
_cell_angle_gamma 70.51216
_cell_volume 164.03362
_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
N1 N 0.75862 0.08048 0.31924 1.00000
N2 N 0.24138 0.60028 0.31924 1.00000
N3 N 0.24201 0.23854 0.00000 1.00000
N4 N 0.75799 0.76146 1.00000 1.00000
N5 N 0.75862 0.39972 0.68076 1.00000
N6 N 0.24138 0.91952 0.68076 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Er1 Er 0.50000 0.16638 0.66724 1.00000
Er2 Er 0.00000 0.33339 0.33322 1.00000
Er3 Er 0.50000 0.50000 0.00000 1.00000
Er4 Er 1.00000 0.66661 0.66678 1.00000
Er5 Er 0.50000 0.83362 0.33276 1.00000
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