ZrSc4Tc
Alexandria ALEXAlex-ID: agm005775077 · Space group: P4/mmm (#123)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_506_spg123
ZrSc2 Sc3Tc Zr4Tc
2023-07-31 06:19:01.166514
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005775077).
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 agm005775077
data_agm005775077
_cell_length_a 3.26900
_cell_length_b 3.26900
_cell_length_c 12.42758
_cell_angle_alpha 90.00345
_cell_angle_beta 90.00345
_cell_angle_gamma 90.00380
_cell_volume 132.80559
_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 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.49995 0.49995 0.82655 1.00000
Sc2 Sc 0.50005 0.50005 0.17345 1.00000
Sc3 Sc 0.99993 0.99993 0.62264 1.00000
Sc4 Sc 0.00007 0.00007 0.37736 1.00000
Tc1 Tc 0.50000 0.50000 0.50000 1.00000
