Pr3Sc(CrN3)2
Alexandria ALEXAlex-ID: agm040310407 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Pr3Cr10N11 Pr2CrN4 PrN ScN
2024-10-22 15:31:12.786374
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040310407).
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 agm040310407
data_agm040310407
_cell_length_a 5.84360
_cell_length_b 5.84360
_cell_length_c 5.75690
_cell_angle_alpha 80.29169
_cell_angle_beta 80.29169
_cell_angle_gamma 120.06873
_cell_volume 160.14005
_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
Pr1 Pr 0.83283 0.16717 0.50000 1.00000
Pr2 Pr 0.16717 0.83283 0.50000 1.00000
Pr3 Pr 0.50000 0.50000 0.50000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.66356 0.33644 0.00000 1.00000
Cr2 Cr 0.33644 0.66356 0.00000 1.00000
N1 N 0.58844 0.92926 0.21020 1.00000
N2 N 0.72329 0.72329 0.79821 1.00000
N3 N 0.41156 0.07074 0.78980 1.00000
N4 N 0.92926 0.58844 0.21020 1.00000
N5 N 0.27671 0.27671 0.20179 1.00000
N6 N 0.07074 0.41156 0.78980 1.00000
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