TmZr3Sc
Alexandria ALEXAlex-ID: agm005773876 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1691_spg148
Zr3Sc Tm
2023-07-05 17:47:01.064979
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005773876).
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 agm005773876
data_agm005773876
_cell_length_a 6.22895
_cell_length_b 6.22895
_cell_length_c 8.78190
_cell_angle_alpha 69.22820
_cell_angle_beta 69.22820
_cell_angle_gamma 60.00001
_cell_volume 269.20826
_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
Tm1 Tm 0.67934 0.67934 0.96198 1.00000
Tm2 Tm 0.32066 0.32066 0.03802 1.00000
Zr1 Zr 0.71689 0.71689 0.31835 1.00000
Zr2 Zr 0.71689 0.24786 0.31835 1.00000
Zr3 Zr 0.75214 0.28311 0.68165 1.00000
Zr4 Zr 0.28311 0.75214 0.68165 1.00000
Zr5 Zr 0.28311 0.28311 0.68165 1.00000
Zr6 Zr 0.24786 0.71689 0.31835 1.00000
Sc1 Sc 0.80206 0.80206 0.59383 1.00000
Sc2 Sc 0.19794 0.19794 0.40617 1.00000
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