SmCoC6N6O5
Alexandria ALEXAlex-ID: agm005271990 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5D6E6_0_spg63
CoCO3 Sm2C(NO)2 CO2 N2 C
2024-10-20 05:23:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005271990).
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 agm005271990
data_agm005271990
_cell_length_a 7.57207
_cell_length_b 7.57207
_cell_length_c 13.37072
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 663.91870
_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
Sm1 Sm 0.33333 0.66667 0.75000 1.00000
Sm2 Sm 0.66667 0.33333 0.25000 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
Co2 Co 0.00000 0.00000 0.50000 1.00000
C1 C 0.76788 0.88396 0.91899 1.00000
C2 C 0.23212 0.11604 0.08101 1.00000
C3 C 0.11608 0.23212 0.91899 1.00000
C4 C 0.23212 0.11604 0.41899 1.00000
C5 C 0.88392 0.76788 0.08101 1.00000
C6 C 0.76788 0.88396 0.58101 1.00000
C7 C 0.11604 0.88392 0.91899 1.00000
C8 C 0.88392 0.76788 0.41899 1.00000
C9 C 0.88396 0.11608 0.08101 1.00000
C10 C 0.11608 0.23212 0.58101 1.00000
C11 C 0.88396 0.11608 0.41899 1.00000
C12 C 0.11604 0.88392 0.58101 1.00000
N1 N 0.62271 0.81136 0.86796 1.00000
N2 N 0.37729 0.18864 0.13204 1.00000
N3 N 0.18865 0.37729 0.86796 1.00000
N4 N 0.37729 0.18864 0.36796 1.00000
N5 N 0.81135 0.62271 0.13204 1.00000
N6 N 0.62271 0.81136 0.63204 1.00000
N7 N 0.18864 0.81135 0.86796 1.00000
N8 N 0.81135 0.62271 0.36796 1.00000
N9 N 0.81136 0.18865 0.13204 1.00000
N10 N 0.18865 0.37729 0.63204 1.00000
N11 N 0.81136 0.18865 0.36796 1.00000
N12 N 0.18864 0.81135 0.63204 1.00000
O1 O 0.66667 0.33333 0.83879 1.00000
O2 O 0.33333 0.66667 0.16121 1.00000
O3 O 0.33333 0.66667 0.33879 1.00000
O4 O 0.66667 0.33333 0.66121 1.00000
O5 O 0.93177 0.46608 0.75000 1.00000
O6 O 0.06823 0.53392 0.25000 1.00000
O7 O 0.53432 0.06823 0.75000 1.00000
O8 O 0.46568 0.93177 0.25000 1.00000
O9 O 0.53392 0.46568 0.75000 1.00000
O10 O 0.46608 0.53432 0.25000 1.00000
