CaY3Zr2N6
Alexandria ALEXAlex-ID: agm048923116 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Ca3YZr4N8 CaYZr2N4 Y5ZrN6
2025-02-25 06:41:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048923116).
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 agm048923116
data_agm048923116
_cell_length_a 5.87815
_cell_length_b 5.87815
_cell_length_c 5.87868
_cell_angle_alpha 80.35981
_cell_angle_beta 99.64019
_cell_angle_gamma 60.08312
_cell_volume 165.91601
_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 0.00000 0.00000 0.50000 1.00000
Y1 Y 0.16506 0.16506 0.00000 1.00000
Y2 Y 0.83494 0.83494 0.00000 1.00000
Y3 Y 0.50000 0.50000 0.00000 1.00000
Zr1 Zr 0.33305 0.33305 0.50000 1.00000
Zr2 Zr 0.66695 0.66695 0.50000 1.00000
N1 N 0.43158 0.92007 0.73868 1.00000
N2 N 0.27251 0.72749 0.26249 1.00000
N3 N 0.56842 0.07993 0.26132 1.00000
N4 N 0.07993 0.56842 0.73868 1.00000
N5 N 0.72749 0.27251 0.73751 1.00000
N6 N 0.92007 0.43158 0.26132 1.00000
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