CrTc3RuN6
Alexandria ALEXAlex-ID: agm071148971 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D6_159_spg212
CrN2 Tc2N TcN RuN2
2024-08-14 19:23:06.837099
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071148971).
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 agm071148971
data_agm071148971
_cell_length_a 8.07280
_cell_length_b 8.07280
_cell_length_c 8.07280
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 526.10580
_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
Cr1 Cr 0.62500 0.62500 0.62500 1.00000
Cr2 Cr 0.87500 0.37500 0.12500 1.00000
Cr3 Cr 0.37500 0.12500 0.87500 1.00000
Cr4 Cr 0.12500 0.87500 0.37500 1.00000
Tc1 Tc 0.12500 0.39500 0.85500 1.00000
Tc2 Tc 0.37500 0.60500 0.35500 1.00000
Tc3 Tc 0.87500 0.89500 0.64500 1.00000
Tc4 Tc 0.62500 0.10500 0.14500 1.00000
Tc5 Tc 0.85500 0.12500 0.39500 1.00000
Tc6 Tc 0.35500 0.37500 0.60500 1.00000
Tc7 Tc 0.64500 0.87500 0.89500 1.00000
Tc8 Tc 0.14500 0.62500 0.10500 1.00000
Tc9 Tc 0.39500 0.85500 0.12500 1.00000
Tc10 Tc 0.60500 0.35500 0.37500 1.00000
Tc11 Tc 0.89500 0.64500 0.87500 1.00000
Tc12 Tc 0.10500 0.14500 0.62500 1.00000
Ru1 Ru 0.12500 0.12500 0.12500 1.00000
Ru2 Ru 0.37500 0.87500 0.62500 1.00000
Ru3 Ru 0.87500 0.62500 0.37500 1.00000
Ru4 Ru 0.62500 0.37500 0.87500 1.00000
N1 N 0.64643 0.62638 0.88476 1.00000
N2 N 0.85357 0.37362 0.38476 1.00000
N3 N 0.35357 0.12638 0.61524 1.00000
N4 N 0.14643 0.87362 0.11524 1.00000
N5 N 0.88476 0.64643 0.62638 1.00000
N6 N 0.38476 0.85357 0.37362 1.00000
N7 N 0.61524 0.35357 0.12638 1.00000
N8 N 0.11524 0.14643 0.87362 1.00000
N9 N 0.62638 0.88476 0.64643 1.00000
N10 N 0.37362 0.38476 0.85357 1.00000
N11 N 0.12638 0.61524 0.35357 1.00000
N12 N 0.87362 0.11524 0.14643 1.00000
N13 N 0.87638 0.39643 0.86524 1.00000
N14 N 0.62362 0.60357 0.36524 1.00000
N15 N 0.37638 0.10357 0.13476 1.00000
N16 N 0.12362 0.89643 0.63476 1.00000
N17 N 0.89643 0.63476 0.12362 1.00000
N18 N 0.10357 0.13476 0.37638 1.00000
N19 N 0.60357 0.36524 0.62362 1.00000
N20 N 0.39643 0.86524 0.87638 1.00000
N21 N 0.13476 0.37638 0.10357 1.00000
N22 N 0.63476 0.12362 0.89643 1.00000
N23 N 0.86524 0.87638 0.39643 1.00000
N24 N 0.36524 0.62362 0.60357 1.00000
