CaZnSi2
Alexandria ALEXAlex-ID: agm005752872 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9020_spg62
Ca3(ZnSi2)2 Ca2Zn5Si3 Si
2023-07-13 12:39:19.272963
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752872).
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 agm005752872
data_agm005752872
_cell_length_a 4.19769
_cell_length_b 10.68517
_cell_length_c 13.70156
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 614.55624
_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 0.75000 0.47673 0.69839 1.00000
Ca2 Ca 0.25000 0.97673 0.80161 1.00000
Ca3 Ca 0.25000 0.52327 0.30161 1.00000
Ca4 Ca 0.75000 0.02327 0.19839 1.00000
Ca5 Ca 0.75000 0.24882 0.94597 1.00000
Ca6 Ca 0.25000 0.74882 0.55403 1.00000
Ca7 Ca 0.25000 0.75118 0.05403 1.00000
Ca8 Ca 0.75000 0.25118 0.44597 1.00000
Zn1 Zn 0.75000 0.55177 0.94499 1.00000
Zn2 Zn 0.25000 0.05177 0.55501 1.00000
Zn3 Zn 0.25000 0.44823 0.05501 1.00000
Zn4 Zn 0.75000 0.94823 0.44499 1.00000
Zn5 Zn 0.75000 0.31966 0.20852 1.00000
Zn6 Zn 0.25000 0.81966 0.29148 1.00000
Zn7 Zn 0.25000 0.68034 0.79148 1.00000
Zn8 Zn 0.75000 0.18034 0.70852 1.00000
Si1 Si 0.75000 0.97123 0.96259 1.00000
Si2 Si 0.25000 0.47123 0.53741 1.00000
Si3 Si 0.25000 0.02877 0.03741 1.00000
Si4 Si 0.75000 0.52877 0.46259 1.00000
Si5 Si 0.75000 0.77420 0.89030 1.00000
Si6 Si 0.25000 0.27420 0.60970 1.00000
Si7 Si 0.25000 0.22580 0.10970 1.00000
Si8 Si 0.75000 0.72580 0.39030 1.00000
Si9 Si 0.75000 0.76833 0.71271 1.00000
Si10 Si 0.25000 0.26833 0.78729 1.00000
Si11 Si 0.25000 0.23167 0.28729 1.00000
Si12 Si 0.75000 0.73167 0.21271 1.00000
Si13 Si 0.75000 0.96626 0.63304 1.00000
Si14 Si 0.25000 0.46626 0.86696 1.00000
Si15 Si 0.25000 0.03374 0.36696 1.00000
Si16 Si 0.75000 0.53374 0.13304 1.00000
