Ca3Nb4CdN8
Alexandria ALEXAlex-ID: agm044890862 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Nb5N6 CaN6 Ca2NbN3 Cd
2024-10-22 17:19:57.358340
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044890862).
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 agm044890862
data_agm044890862
_cell_length_a 6.73122
_cell_length_b 6.73122
_cell_length_c 6.73122
_cell_angle_alpha 56.47164
_cell_angle_beta 56.47164
_cell_angle_gamma 56.47164
_cell_volume 198.06853
_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 0.50000 0.50000 1.00000
Ca2 Ca 0.50000 0.00000 0.50000 1.00000
Ca3 Ca 0.50000 0.50000 0.00000 1.00000
Nb1 Nb 0.50000 0.50000 0.50000 1.00000
Nb2 Nb 0.00000 0.00000 0.50000 1.00000
Nb3 Nb 0.50000 0.00000 0.00000 1.00000
Nb4 Nb 0.00000 0.50000 0.00000 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
N1 N 0.26191 0.76160 0.26191 1.00000
N2 N 0.76160 0.26191 0.26191 1.00000
N3 N 0.23913 0.23913 0.23913 1.00000
N4 N 0.26191 0.26191 0.76160 1.00000
N5 N 0.73809 0.73809 0.23840 1.00000
N6 N 0.76087 0.76087 0.76087 1.00000
N7 N 0.23840 0.73809 0.73809 1.00000
N8 N 0.73809 0.23840 0.73809 1.00000
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