Hf4TiN5
Alexandria ALEXAlex-ID: agm003658854 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_3_spg79
TiN HfN
2022-04-07 15:19:34.009081
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658854).
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 agm003658854
data_agm003658854
_cell_length_a 4.50434
_cell_length_b 5.50051
_cell_length_c 5.50051
_cell_angle_alpha 80.34895
_cell_angle_beta 65.82987
_cell_angle_gamma 65.82987
_cell_volume 113.43403
_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 0.39857 0.40052 0.80441 1.00000
Hf2 Hf 0.79908 0.80441 0.59948 1.00000
Hf3 Hf 0.20298 0.19559 0.40052 1.00000
Hf4 Hf 0.60349 0.59948 0.19559 1.00000
Ti1 Ti 0.00103 0.00000 0.00000 1.00000
N1 N 0.90134 0.39947 0.79991 1.00000
N2 N 0.30081 0.79991 0.60053 1.00000
N3 N 0.70125 0.20009 0.39947 1.00000
N4 N 0.10072 0.60053 0.20009 1.00000
N5 N 0.50104 0.00000 0.00000 1.00000
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