ZrScTi
Alexandria ALEXAlex-ID: agm005647814 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7952_spg187
ZrSc2 Zr3Sc Ti
2023-06-19 12:33:18.447443
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647814).
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 agm005647814
data_agm005647814
_cell_length_a 3.15678
_cell_length_b 3.15255
_cell_length_c 15.35735
_cell_angle_alpha 78.15519
_cell_angle_beta 84.07856
_cell_angle_gamma 59.99254
_cell_volume 129.53099
_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
Zr1 Zr 0.33206 0.10159 0.23371 1.00000
Zr2 Zr 0.66794 0.89841 0.76629 1.00000
Sc1 Sc 0.66671 0.25697 0.41001 1.00000
Sc2 Sc 0.33329 0.74303 0.58999 1.00000
Ti1 Ti 0.66706 0.59332 0.07266 1.00000
Ti2 Ti 0.33294 0.40668 0.92734 1.00000
