Hf(TiSe)3
Alexandria ALEXAlex-ID: agm003547752 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_323_spg148
Ti5Se4 Ti2Se HfSe
2022-04-04 11:16:51.486177
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003547752).
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 agm003547752
data_agm003547752
_cell_length_a 6.89972
_cell_length_b 6.89972
_cell_length_c 7.57582
_cell_angle_alpha 62.91075
_cell_angle_beta 62.91075
_cell_angle_gamma 60.00000
_cell_volume 265.67166
_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 0.33442 0.33442 0.99675 1.00000
Hf2 Hf 0.66558 0.66558 0.00325 1.00000
Ti1 Ti 0.52507 0.76637 0.63057 1.00000
Ti2 Ti 0.76637 0.07799 0.63057 1.00000
Ti3 Ti 0.07799 0.52507 0.63057 1.00000
Ti4 Ti 0.92201 0.47493 0.36943 1.00000
Ti5 Ti 0.23363 0.92201 0.36943 1.00000
Ti6 Ti 0.47493 0.23363 0.36943 1.00000
Se1 Se 0.22648 0.65040 0.22662 1.00000
Se2 Se 0.89649 0.22648 0.22662 1.00000
Se3 Se 0.65040 0.89649 0.22662 1.00000
Se4 Se 0.34960 0.10351 0.77338 1.00000
Se5 Se 0.10351 0.77352 0.77338 1.00000
Se6 Se 0.77352 0.34960 0.77338 1.00000
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