YZr2Sc3N6
Alexandria ALEXAlex-ID: agm004601992 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
ZrSc3N4 Y5ZrN6 ZrScN2
2022-06-28 07:51:51.606196
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004601992).
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 agm004601992
data_agm004601992
_cell_length_a 3.26519
_cell_length_b 6.53041
_cell_length_c 7.28921
_cell_angle_alpha 102.69120
_cell_angle_beta 102.94257
_cell_angle_gamma 90.00000
_cell_volume 147.58041
_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
Y1 Y 0.50000 0.00000 0.00000 1.00000
Zr1 Zr 0.83287 0.66494 0.66575 1.00000
Zr2 Zr 0.16713 0.33506 0.33425 1.00000
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.83258 0.16704 0.66515 1.00000
Sc3 Sc 0.16742 0.83296 0.33485 1.00000
N1 N 0.32833 0.91165 0.65666 1.00000
N2 N 0.66739 0.58416 0.33478 1.00000
N3 N 0.67167 0.08835 0.34334 1.00000
N4 N 0.00185 0.26358 0.00371 1.00000
N5 N 0.99815 0.73642 0.99629 1.00000
N6 N 0.33261 0.41584 0.66522 1.00000
Get direct link