Zr3C2N
Alexandria ALEXAlex-ID: agm040344795 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Zr3C2N
2025-04-15 04:32:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040344795).
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 agm040344795
data_agm040344795
_cell_length_a 11.00572
_cell_length_b 10.49446
_cell_length_c 5.74553
_cell_angle_alpha 79.47933
_cell_angle_beta 69.63857
_cell_angle_gamma 30.88210
_cell_volume 309.90639
_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
Zr1 Zr 0.66633 0.16724 0.83175 1.00000
Zr2 Zr 0.16724 0.66633 0.33468 1.00000
Zr3 Zr 0.58367 0.08276 0.41825 1.00000
Zr4 Zr 0.08276 0.58367 0.91532 1.00000
Zr5 Zr 0.50079 0.99921 0.99921 1.00000
Zr6 Zr 0.99921 0.50079 0.50079 1.00000
Zr7 Zr 0.91532 0.41825 0.08276 1.00000
Zr8 Zr 0.41825 0.91532 0.58367 1.00000
Zr9 Zr 0.33468 0.83175 0.16724 1.00000
Zr10 Zr 0.83175 0.33468 0.66633 1.00000
Zr11 Zr 0.74921 0.25079 0.25079 1.00000
Zr12 Zr 0.25079 0.74921 0.74921 1.00000
C1 C 0.99979 0.99979 0.50021 1.00000
C2 C 0.41692 0.41692 0.58308 1.00000
C3 C 0.83308 0.83308 0.66692 1.00000
C4 C 0.25021 0.25021 0.74979 1.00000
C5 C 0.74979 0.74979 0.25021 1.00000
C6 C 0.66692 0.66692 0.83308 1.00000
C7 C 0.58308 0.58308 0.41692 1.00000
C8 C 0.50021 0.50021 0.99979 1.00000
N1 N 0.91677 0.91677 0.08323 1.00000
N2 N 0.33323 0.33323 0.16677 1.00000
N3 N 0.16677 0.16677 0.33323 1.00000
N4 N 0.08323 0.08323 0.91677 1.00000
