Tb2YHf3N6
Alexandria ALEXAlex-ID: agm033343663 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
TbHfN2 YHfN2
2025-01-02 19:08:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033343663).
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
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# CIF generated by HEAS from Alexandria entry agm033343663
data_agm033343663
_cell_length_a 7.48962
_cell_length_b 7.48962
_cell_length_c 6.70402
_cell_angle_alpha 76.08576
_cell_angle_beta 103.91424
_cell_angle_gamma 154.46756
_cell_volume 157.08527
_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
Tb1 Tb 0.16667 0.83333 0.83347 1.00000
Tb2 Tb 0.83333 0.16667 0.16653 1.00000
Y1 Y 0.50000 0.50000 0.50000 1.00000
Hf1 Hf 0.50000 0.50000 0.00000 1.00000
Hf2 Hf 0.16661 0.83339 0.33327 1.00000
Hf3 Hf 0.83339 0.16661 0.66673 1.00000
N1 N 0.67235 0.32765 0.56788 1.00000
N2 N 0.33953 0.66047 0.90130 1.00000
N3 N 0.32765 0.67235 0.43212 1.00000
N4 N 0.00602 0.99398 0.23579 1.00000
N5 N 0.99398 0.00602 0.76421 1.00000
N6 N 0.66047 0.33953 0.09870 1.00000
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