ThCr2N3
Alexandria ALEXAlex-ID: agm017649472 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5865_spg62
Th3CrN6 Cr2N CrN
2024-08-16 02:15:13.870545
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017649472).
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 agm017649472
data_agm017649472
_cell_length_a 3.78238
_cell_length_b 5.69147
_cell_length_c 13.89260
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 299.07072
_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
Th1 Th 0.75000 0.28158 0.67130 1.00000
Th2 Th 0.75000 0.78158 0.82870 1.00000
Th3 Th 0.25000 0.21842 0.17130 1.00000
Th4 Th 0.25000 0.71842 0.32870 1.00000
Cr1 Cr 0.75000 0.71735 0.14485 1.00000
Cr2 Cr 0.75000 0.21735 0.35515 1.00000
Cr3 Cr 0.75000 0.36349 0.97935 1.00000
Cr4 Cr 0.75000 0.86349 0.52065 1.00000
Cr5 Cr 0.25000 0.13651 0.47935 1.00000
Cr6 Cr 0.25000 0.63651 0.02065 1.00000
Cr7 Cr 0.25000 0.78265 0.64485 1.00000
Cr8 Cr 0.25000 0.28265 0.85515 1.00000
N1 N 0.75000 0.47775 0.24345 1.00000
N2 N 0.75000 0.97775 0.25655 1.00000
N3 N 0.75000 0.19847 0.50034 1.00000
N4 N 0.75000 0.69847 0.99966 1.00000
N5 N 0.75000 0.70794 0.64057 1.00000
N6 N 0.75000 0.20794 0.85943 1.00000
N7 N 0.25000 0.79206 0.14057 1.00000
N8 N 0.25000 0.29206 0.35943 1.00000
N9 N 0.25000 0.30153 0.00034 1.00000
N10 N 0.25000 0.80153 0.49966 1.00000
N11 N 0.25000 0.02225 0.74345 1.00000
N12 N 0.25000 0.52225 0.75655 1.00000
