ZrSc2
Alexandria ALEXAlex-ID: agm005444685 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_36_spg12
ZrSc2
2023-03-21 19:49:42.483870
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005444685).
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 agm005444685
data_agm005444685
_cell_length_a 5.75991
_cell_length_b 5.75991
_cell_length_c 5.75991
_cell_angle_alpha 106.86485
_cell_angle_beta 106.86485
_cell_angle_gamma 114.82004
_cell_volume 146.13349
_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 0.25000 0.25000 0.00000 1.00000
Zr2 Zr 0.75000 0.75000 0.00000 1.00000
Sc1 Sc 0.34033 0.15967 0.50000 1.00000
Sc2 Sc 0.84033 0.34033 0.18066 1.00000
Sc3 Sc 0.15967 0.65967 0.81934 1.00000
Sc4 Sc 0.65967 0.84033 0.50000 1.00000
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