HfZrTi
Alexandria ALEXAlex-ID: agm003600545 · Space group: Pbam (#55)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_2300_spg91
HfZr2 HfTi2
2022-03-15 15:52:49.387721
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003600545).
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 agm003600545
data_agm003600545
_cell_length_a 5.56499
_cell_length_b 5.84440
_cell_length_c 7.80454
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00255
_cell_volume 253.83485
_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 0.89226 0.49999 0.17839 1.00000
Hf2 Hf 0.39226 0.49999 0.32161 1.00000
Hf3 Hf 0.60774 0.50001 0.67839 1.00000
Hf4 Hf 0.10774 0.50001 0.82161 1.00000
Zr1 Zr 0.88663 0.00002 0.82236 1.00000
Zr2 Zr 0.38663 0.00002 0.67764 1.00000
Zr3 Zr 0.61337 0.99998 0.32236 1.00000
Zr4 Zr 0.11337 0.99998 0.17764 1.00000
Ti1 Ti 0.00002 0.74619 0.50001 1.00000
Ti2 Ti 0.50002 0.74619 0.99999 1.00000
Ti3 Ti 0.49998 0.25381 0.00001 1.00000
Ti4 Ti 0.99998 0.25381 0.49999 1.00000
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