Ca8Fe2CoN8
Alexandria ALEXAlex-ID: agm020489077 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8D8_6_spg12
Ca8Fe2CoN8
2024-09-05 02:37:17.446975
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020489077).
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 agm020489077
data_agm020489077
_cell_length_a 9.22021
_cell_length_b 9.22021
_cell_length_c 7.07627
_cell_angle_alpha 75.05477
_cell_angle_beta 75.05477
_cell_angle_gamma 31.44817
_cell_volume 302.38092
_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 0.40696 0.40696 0.96382 1.00000
Ca2 Ca 0.33482 0.33482 0.47265 1.00000
Ca3 Ca 0.97066 0.97066 0.26206 1.00000
Ca4 Ca 0.19972 0.19972 0.19121 1.00000
Ca5 Ca 0.80028 0.80028 0.80879 1.00000
Ca6 Ca 0.02934 0.02934 0.73794 1.00000
Ca7 Ca 0.66518 0.66518 0.52735 1.00000
Ca8 Ca 0.59304 0.59304 0.03618 1.00000
Fe1 Fe 0.81207 0.81207 0.20785 1.00000
Fe2 Fe 0.18793 0.18793 0.79215 1.00000
Co1 Co 0.50000 0.50000 0.50000 1.00000
N1 N 0.28125 0.28125 0.83168 1.00000
N2 N 0.82330 0.82330 0.44421 1.00000
N3 N 0.10415 0.10415 0.99415 1.00000
N4 N 0.89585 0.89585 0.00585 1.00000
N5 N 0.17670 0.17670 0.55579 1.00000
N6 N 0.47120 0.47120 0.27499 1.00000
N7 N 0.71875 0.71875 0.16832 1.00000
N8 N 0.52880 0.52880 0.72501 1.00000
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