ErFeC6(N3O2)2
Alexandria ALEXAlex-ID: agm006220366 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D6E6_0_spg63
Er2C(NO)2 FeCO3 N2 C
2024-03-14 12:03:40.704757
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006220366).
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 agm006220366
data_agm006220366
_cell_length_a 13.37054
_cell_length_b 7.40199
_cell_length_c 7.29912
_cell_angle_alpha 62.60290
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 641.35949
_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
C1 C 0.41409 0.87279 0.24097 1.00000
C2 C 0.91409 0.12721 0.75903 1.00000
C3 C 0.58591 0.12721 0.75903 1.00000
C4 C 0.08591 0.87279 0.24097 1.00000
C5 C 0.41488 0.23882 0.87566 1.00000
C6 C 0.91488 0.76118 0.12434 1.00000
C7 C 0.58512 0.76118 0.12434 1.00000
C8 C 0.08512 0.23882 0.87566 1.00000
C9 C 0.41394 0.87882 0.87248 1.00000
C10 C 0.91394 0.12118 0.12752 1.00000
C11 C 0.58606 0.12118 0.12752 1.00000
C12 C 0.08606 0.87882 0.87248 1.00000
N1 N 0.36090 0.79614 0.38357 1.00000
N2 N 0.86090 0.20386 0.61643 1.00000
N3 N 0.63910 0.20386 0.61643 1.00000
N4 N 0.13910 0.79614 0.38357 1.00000
N5 N 0.36226 0.38083 0.80154 1.00000
N6 N 0.86226 0.61917 0.19846 1.00000
N7 N 0.63774 0.61917 0.19846 1.00000
N8 N 0.13774 0.38083 0.80154 1.00000
N9 N 0.36049 0.80547 0.79831 1.00000
N10 N 0.86049 0.19453 0.20169 1.00000
N11 N 0.63951 0.19453 0.20169 1.00000
N12 N 0.13951 0.80547 0.79831 1.00000
Fe1 Fe 0.50000 0.00000 0.00000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
O1 O 0.67374 0.62832 0.69541 1.00000
O2 O 0.17374 0.37168 0.30459 1.00000
O3 O 0.32626 0.37168 0.30459 1.00000
O4 O 0.82626 0.62832 0.69541 1.00000
O5 O 0.25000 0.50404 0.15366 1.00000
O6 O 0.75000 0.49596 0.84634 1.00000
O7 O 0.25000 0.33758 0.46607 1.00000
O8 O 0.75000 0.66242 0.53393 1.00000
Er1 Er 0.25000 0.65390 0.66136 1.00000
Er2 Er 0.75000 0.34610 0.33864 1.00000
