HfTa2(TiN2)3
Alexandria ALEXAlex-ID: agm044177867 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
HfN TaN TiN
2024-10-22 15:42:55.522239
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044177867).
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 agm044177867
data_agm044177867
_cell_length_a 5.35149
_cell_length_b 5.35149
_cell_length_c 5.33571
_cell_angle_alpha 80.33211
_cell_angle_beta 80.33211
_cell_angle_gamma 119.93934
_cell_volume 124.73734
_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
Ta1 Ta 0.66796 0.33204 0.00000 1.00000
Ta2 Ta 0.33204 0.66796 0.00000 1.00000
Ti1 Ti 0.83003 0.16997 0.50000 1.00000
Ti2 Ti 0.16997 0.83003 0.50000 1.00000
Ti3 Ti 0.50000 0.50000 0.50000 1.00000
N1 N 0.58009 0.91295 0.25821 1.00000
N2 N 0.75015 0.75015 0.74357 1.00000
N3 N 0.41991 0.08705 0.74179 1.00000
N4 N 0.91295 0.58009 0.25821 1.00000
N5 N 0.24985 0.24985 0.25643 1.00000
N6 N 0.08705 0.41991 0.74179 1.00000
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