Th2Zr2Ti3
Alexandria ALEXAlex-ID: agm009397644 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_23_spg12
Th Zr Ti
2024-07-14 01:57:21.719107
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009397644).
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 agm009397644
data_agm009397644
_cell_length_a 5.79070
_cell_length_b 5.79070
_cell_length_c 7.96065
_cell_angle_alpha 83.81932
_cell_angle_beta 83.81932
_cell_angle_gamma 36.41859
_cell_volume 157.45480
_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
Th1 Th 0.57968 0.57968 0.76867 1.00000
Th2 Th 0.42032 0.42032 0.23133 1.00000
Zr1 Zr 0.85479 0.85479 0.90815 1.00000
Zr2 Zr 0.14521 0.14521 0.09185 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Ti2 Ti 0.70472 0.70472 0.38129 1.00000
Ti3 Ti 0.29528 0.29528 0.61871 1.00000
Get direct link