Ca3Zr2SnN6
Alexandria ALEXAlex-ID: agm004635483 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
CaSnN2 CaZrN2
2022-06-28 06:11:07.851973
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635483).
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 agm004635483
data_agm004635483
_cell_length_a 5.77482
_cell_length_b 5.77482
_cell_length_c 5.95390
_cell_angle_alpha 99.30846
_cell_angle_beta 99.30846
_cell_angle_gamma 119.99454
_cell_volume 162.71692
_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 0.16643 0.83357 0.50000 1.00000
Ca2 Ca 0.83357 0.16643 0.50000 1.00000
Ca3 Ca 0.50000 0.50000 0.50000 1.00000
Zr1 Zr 0.33315 0.66685 0.00000 1.00000
Zr2 Zr 0.66685 0.33315 0.00000 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
N1 N 0.92707 0.58848 0.78122 1.00000
N2 N 0.73457 0.73457 0.22009 1.00000
N3 N 0.07293 0.41152 0.21878 1.00000
N4 N 0.58848 0.92707 0.78122 1.00000
N5 N 0.26543 0.26543 0.77991 1.00000
N6 N 0.41152 0.07293 0.21878 1.00000
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