MgZr3Sc
Alexandria ALEXAlex-ID: agm005778595 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4451_spg38
Mg2ZrSc Zr5Sc
2023-07-04 17:39:41.573158
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778595).
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 agm005778595
data_agm005778595
_cell_length_a 3.11639
_cell_length_b 4.96739
_cell_length_c 15.95422
_cell_angle_alpha 98.95602
_cell_angle_beta 90.00012
_cell_angle_gamma 89.99999
_cell_volume 243.96554
_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
Mg1 Mg 0.50000 0.63931 0.27863 1.00000
Mg2 Mg 0.50000 0.36930 0.73860 1.00000
Zr1 Zr 0.50000 0.73372 0.46744 1.00000
Zr2 Zr 0.50000 0.27147 0.54295 1.00000
Zr3 Zr 0.50000 0.92355 0.84710 1.00000
Zr4 Zr 0.50000 0.02002 0.04003 1.00000
Zr5 Zr 1.00000 0.55607 0.11214 1.00000
Zr6 Zr 0.00000 0.46105 0.92210 1.00000
Sc1 Sc 1.00000 0.82433 0.64866 1.00000
Sc2 Sc 0.00000 0.18407 0.36814 1.00000
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