ZrSc3C2
Alexandria ALEXAlex-ID: agm005698280 · Space group: Pn-3m (#224)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1026_spg224
Zr6C5 Sc2C Sc
2023-08-07 08:24:07.846810
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698280).
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 agm005698280
data_agm005698280
_cell_length_a 8.02911
_cell_length_b 8.02911
_cell_length_c 5.67415
_cell_angle_alpha 44.96679
_cell_angle_beta 44.96678
_cell_angle_gamma 60.00000
_cell_volume 182.68459
_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 0.25035 0.25035 0.24895 1.00000
Zr2 Zr 0.74965 0.74965 0.75105 1.00000
Sc1 Sc 0.24996 0.75008 0.75001 1.00000
Sc2 Sc 0.75008 0.24996 0.75001 1.00000
Sc3 Sc 0.24996 0.24996 0.75001 1.00000
Sc4 Sc 0.24992 0.75004 0.24999 1.00000
Sc5 Sc 0.75004 0.24992 0.24999 1.00000
Sc6 Sc 0.75004 0.75004 0.24999 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
C2 C 0.50000 0.00000 0.00000 1.00000
C3 C 0.50000 0.50000 0.00000 1.00000
C4 C 0.00000 0.50000 0.00000 1.00000
Get direct link