CaThZn4
Alexandria ALEXAlex-ID: agm013445992 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1230_spg15
CaZn2 ThZn2
2024-12-20 22:37:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013445992).
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 agm013445992
data_agm013445992
_cell_length_a 8.62196
_cell_length_b 8.62196
_cell_length_c 4.58237
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 128.76944
_cell_volume 265.59113
_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
Ca1 Ca 0.38175 0.61825 0.25000 1.00000
Ca2 Ca 0.61825 0.38175 0.75000 1.00000
Th1 Th 0.86651 0.13349 0.25000 1.00000
Th2 Th 0.13349 0.86651 0.75000 1.00000
Zn1 Zn 0.16915 0.25056 0.75000 1.00000
Zn2 Zn 0.03393 0.44999 0.75000 1.00000
Zn3 Zn 0.25056 0.16915 0.25000 1.00000
Zn4 Zn 0.44999 0.03393 0.25000 1.00000
Zn5 Zn 0.83085 0.74944 0.25000 1.00000
Zn6 Zn 0.74944 0.83085 0.75000 1.00000
Zn7 Zn 0.96607 0.55001 0.25000 1.00000
Zn8 Zn 0.55001 0.96607 0.75000 1.00000
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