Ca4CoN4
Alexandria ALEXAlex-ID: agm005248583 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4_14_spg2
Ca8Co3N8 Ca3N2 CaN2
2023-05-07 15:26:21.184602
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248583).
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 agm005248583
data_agm005248583
_cell_length_a 5.92160
_cell_length_b 6.05242
_cell_length_c 8.30188
_cell_angle_alpha 71.53518
_cell_angle_beta 81.35527
_cell_angle_gamma 70.57062
_cell_volume 265.81376
_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 0.79522 0.56211 0.14932 1.00000
Ca2 Ca 0.20478 0.43789 0.85068 1.00000
Ca3 Ca 0.71316 0.19137 0.96913 1.00000
Ca4 Ca 0.28684 0.80863 0.03087 1.00000
Ca5 Ca 0.73036 0.49427 0.56785 1.00000
Ca6 Ca 0.26964 0.50573 0.43215 1.00000
Ca7 Ca 0.22494 0.95702 0.62620 1.00000
Ca8 Ca 0.77506 0.04298 0.37380 1.00000
Co1 Co 0.73084 0.84803 0.75347 1.00000
Co2 Co 0.26916 0.15197 0.24653 1.00000
N1 N 0.98013 0.70480 0.60737 1.00000
N2 N 0.01987 0.29520 0.39263 1.00000
N3 N 0.95412 0.82886 0.89875 1.00000
N4 N 0.04588 0.17114 0.10125 1.00000
N5 N 0.54847 0.63837 0.80859 1.00000
N6 N 0.45153 0.36163 0.19141 1.00000
N7 N 0.48756 0.83954 0.31038 1.00000
N8 N 0.51244 0.16046 0.68962 1.00000
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