La2Zr3
Alexandria ALEXAlex-ID: agm005505863 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_55_spg43
Zr La
2023-03-20 14:01:48.921467
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005505863).
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
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# CIF generated by HEAS from Alexandria entry agm005505863
data_agm005505863
_cell_length_a 9.75888
_cell_length_b 8.54137
_cell_length_c 6.47829
_cell_angle_alpha 79.75263
_cell_angle_beta 59.46059
_cell_angle_gamma 40.78678
_cell_volume 282.54118
_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
La1 La 0.22611 0.88326 0.37270 1.00000
La2 La 0.51793 0.37270 0.88326 1.00000
La3 La 0.36674 0.02389 0.73207 1.00000
La4 La 0.87730 0.73207 0.02389 1.00000
Zr1 Zr 0.78269 0.42955 0.32761 1.00000
Zr2 Zr 0.46014 0.32761 0.42955 1.00000
Zr3 Zr 0.82045 0.46731 0.78986 1.00000
Zr4 Zr 0.92239 0.78986 0.46731 1.00000
Zr5 Zr 0.01312 0.98688 0.98688 1.00000
Zr6 Zr 0.26312 0.23688 0.23688 1.00000
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