Ca3(ZnAs2)2
Alexandria ALEXAlex-ID: agm005687577 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_599_spg12
Ca2ZnAs2 Ca2As3 Ca(ZnAs)2
2023-06-26 19:18:34.262285
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687577).
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
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# CIF generated by HEAS from Alexandria entry agm005687577
data_agm005687577
_cell_length_a 4.19189
_cell_length_b 6.79751
_cell_length_c 8.03259
_cell_angle_alpha 111.90343
_cell_angle_beta 105.11879
_cell_angle_gamma 89.99696
_cell_volume 203.79911
_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 0.14095 0.57836 0.28182 1.00000
Ca2 Ca 0.85905 0.42164 0.71818 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.67184 0.97371 0.34312 1.00000
Zn2 Zn 0.32816 0.02629 0.65688 1.00000
As1 As 0.50273 0.68794 0.00538 1.00000
As2 As 0.20778 0.20853 0.41518 1.00000
As3 As 0.49727 0.31206 0.99462 1.00000
As4 As 0.79222 0.79147 0.58482 1.00000
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