Sr2ZrSc2
Alexandria ALEXAlex-ID: agm005407699 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_40_spg139
ZrSc2 Sr
2023-03-17 20:36:14.051193
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005407699).
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 agm005407699
data_agm005407699
_cell_length_a 6.25688
_cell_length_b 6.25688
_cell_length_c 6.25688
_cell_angle_alpha 126.06686
_cell_angle_beta 126.06686
_cell_angle_gamma 79.77828
_cell_volume 154.59312
_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
Sr1 Sr 0.64662 0.64662 0.00000 1.00000
Sr2 Sr 0.35338 0.35338 0.00000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.25000 0.75000 0.50000 1.00000
Sc2 Sc 0.75000 0.25000 0.50000 1.00000
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