Zr3TiZn7
Alexandria ALEXAlex-ID: agm005990972 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_171_spg63
ZrZn2 TiZn
2023-08-12 22:58:45.346901
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990972).
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 agm005990972
data_agm005990972
_cell_length_a 3.06374
_cell_length_b 9.73087
_cell_length_c 13.23226
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 99.05739
_cell_volume 389.57213
_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 0.11446 0.22893 0.45669 1.00000
Zr2 Zr 0.88554 0.77107 0.54331 1.00000
Zr3 Zr 0.25492 0.50983 0.75000 1.00000
Zr4 Zr 0.74508 0.49017 0.25000 1.00000
Zr5 Zr 0.11446 0.22893 0.04331 1.00000
Zr6 Zr 0.88554 0.77107 0.95669 1.00000
Ti1 Ti 0.97106 0.94213 0.25000 1.00000
Ti2 Ti 0.02894 0.05787 0.75000 1.00000
Zn1 Zn 0.40557 0.81113 0.75000 1.00000
Zn2 Zn 0.59443 0.18887 0.25000 1.00000
Zn3 Zn 0.49162 0.98324 0.40995 1.00000
Zn4 Zn 0.50838 0.01676 0.59005 1.00000
Zn5 Zn 0.50838 0.01676 0.90995 1.00000
Zn6 Zn 0.49162 0.98324 0.09005 1.00000
Zn7 Zn 0.37066 0.74132 0.34299 1.00000
Zn8 Zn 0.62934 0.25868 0.65701 1.00000
Zn9 Zn 0.26229 0.52459 0.42974 1.00000
Zn10 Zn 0.73771 0.47541 0.57026 1.00000
Zn11 Zn 0.73771 0.47541 0.92974 1.00000
Zn12 Zn 0.26229 0.52459 0.07026 1.00000
Zn13 Zn 0.37066 0.74132 0.15701 1.00000
Zn14 Zn 0.62934 0.25868 0.84299 1.00000
