Ca2Si5N8
Alexandria ALEXAlex-ID: agm003239362 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C8_11_spg9
Ca2Si5N8
2021-12-15 05:30:41.560080
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239362).
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 agm003239362
data_agm003239362
_cell_length_a 7.74496
_cell_length_b 7.74496
_cell_length_c 9.75266
_cell_angle_alpha 69.65798
_cell_angle_beta 69.65798
_cell_angle_gamma 42.69263
_cell_volume 368.00917
_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 0.76279 0.23481 0.00279 1.00000
Ca2 Ca 0.23481 0.76279 0.50279 1.00000
Ca3 Ca 0.13903 0.64345 0.19596 1.00000
Ca4 Ca 0.64345 0.13903 0.69596 1.00000
N1 N 0.65144 0.37500 0.42979 1.00000
N2 N 0.37500 0.65144 0.92979 1.00000
N3 N 0.88240 0.86035 0.99698 1.00000
N4 N 0.86035 0.88240 0.49698 1.00000
N5 N 0.44648 0.96304 0.16958 1.00000
N6 N 0.96304 0.44648 0.66958 1.00000
N7 N 0.94419 0.44926 0.17598 1.00000
N8 N 0.44926 0.94419 0.67598 1.00000
N9 N 0.01542 0.02212 0.21765 1.00000
N10 N 0.02212 0.01542 0.71765 1.00000
N11 N 0.17964 0.15219 0.93528 1.00000
N12 N 0.15219 0.17964 0.43528 1.00000
N13 N 0.52407 0.21387 0.27301 1.00000
N14 N 0.21387 0.52407 0.77301 1.00000
N15 N 0.68753 0.72150 0.41601 1.00000
N16 N 0.72150 0.68753 0.91601 1.00000
Si1 Si 0.74759 0.13699 0.35319 1.00000
Si2 Si 0.13699 0.74759 0.85319 1.00000
Si3 Si 0.45391 0.03467 0.31818 1.00000
Si4 Si 0.03467 0.45391 0.81818 1.00000
Si5 Si 0.74245 0.74910 0.06312 1.00000
Si6 Si 0.74910 0.74245 0.56312 1.00000
Si7 Si 0.84544 0.42969 0.36805 1.00000
Si8 Si 0.42969 0.84544 0.86805 1.00000
Si9 Si 0.14641 0.14238 0.12637 1.00000
Si10 Si 0.14238 0.14641 0.62637 1.00000
