Hf(Ti3P2)2
Alexandria ALEXAlex-ID: agm003661335 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_181_spg121
Ti27P16 HfTiP HfP
2022-04-08 12:32:22.277813
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661335).
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 agm003661335
data_agm003661335
_cell_length_a 6.38896
_cell_length_b 6.38896
_cell_length_c 6.38896
_cell_angle_alpha 92.06403
_cell_angle_beta 118.81557
_cell_angle_gamma 118.81557
_cell_volume 187.57553
_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
Ti1 Ti 1.00000 0.81217 0.52365 1.00000
Ti2 Ti 1.00000 0.52365 0.81217 1.00000
Ti3 Ti 0.71148 0.18783 0.18783 1.00000
Ti4 Ti 0.50000 0.00000 0.50000 1.00000
Ti5 Ti 0.28852 0.47635 0.47635 1.00000
Ti6 Ti 0.50000 0.50000 0.00000 1.00000
P1 P 0.00000 0.18047 0.62979 1.00000
P2 P 0.55068 0.37021 0.37021 1.00000
P3 P 0.00000 0.62979 0.18047 1.00000
P4 P 0.44932 0.81953 0.81953 1.00000
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