Ca2V3SiN6
Alexandria ALEXAlex-ID: agm042594489 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Ca2VN3 CaSiN2 VN
2024-08-08 02:30:52.920952
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042594489).
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 agm042594489
data_agm042594489
_cell_length_a 5.48115
_cell_length_b 5.48115
_cell_length_c 5.37533
_cell_angle_alpha 81.41400
_cell_angle_beta 81.41400
_cell_angle_gamma 123.04647
_cell_volume 128.55957
_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 0.67090 0.32910 0.50000 1.00000
Ca2 Ca 0.32910 0.67090 0.50000 1.00000
V1 V 0.86885 0.13115 0.00000 1.00000
V2 V 0.13115 0.86885 0.00000 1.00000
V3 V 0.50000 0.50000 0.00000 1.00000
Si1 Si 0.00000 0.00000 0.50000 1.00000
N1 N 0.64026 0.91991 0.75902 1.00000
N2 N 0.77108 0.77108 0.24266 1.00000
N3 N 0.35974 0.08009 0.24098 1.00000
N4 N 0.91991 0.64026 0.75902 1.00000
N5 N 0.22892 0.22892 0.75734 1.00000
N6 N 0.08009 0.35974 0.24098 1.00000
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