Ca6ZnN2
Alexandria ALEXAlex-ID: agm003498564 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_131_spg2
Ca5Zn3 Ca2N Ca
2022-03-10 08:34:07.695966
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003498564).
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 agm003498564
data_agm003498564
_cell_length_a 4.42315
_cell_length_b 7.16988
_cell_length_c 9.17410
_cell_angle_alpha 99.79657
_cell_angle_beta 90.00000
_cell_angle_gamma 107.96604
_cell_volume 272.29254
_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 0.90351 0.80702 0.77641 1.00000
Ca2 Ca 0.80096 0.60193 0.10938 1.00000
Ca3 Ca 0.19904 0.39807 0.89062 1.00000
Ca4 Ca 0.65106 0.30212 0.61015 1.00000
Ca5 Ca 0.34894 0.69788 0.38985 1.00000
Ca6 Ca 0.09649 0.19298 0.22359 1.00000
Zn1 Zn 0.00000 0.00000 0.50000 1.00000
N1 N 0.75354 0.50707 0.84119 1.00000
N2 N 0.24646 0.49293 0.15881 1.00000
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