Sc2TaRu3
Alexandria ALEXAlex-ID: agm034630948 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_4629_spg15
Sc2TaRu3
2024-10-15 17:44:06.882020
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034630948).
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 agm034630948
data_agm034630948
_cell_length_a 7.14099
_cell_length_b 7.14099
_cell_length_c 7.83590
_cell_angle_alpha 89.77727
_cell_angle_beta 89.77727
_cell_angle_gamma 78.57591
_cell_volume 391.66024
_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
Sc1 Sc 0.37570 0.12527 0.24783 1.00000
Sc2 Sc 0.46025 0.70703 0.08411 1.00000
Sc3 Sc 0.53975 0.29297 0.91589 1.00000
Sc4 Sc 0.62430 0.87473 0.75217 1.00000
Sc5 Sc 0.12527 0.37570 0.74783 1.00000
Sc6 Sc 0.70703 0.46025 0.58411 1.00000
Sc7 Sc 0.29297 0.53975 0.41589 1.00000
Sc8 Sc 0.87473 0.62430 0.25217 1.00000
Ta1 Ta 0.95781 0.21130 0.08272 1.00000
Ta2 Ta 0.04219 0.78870 0.91728 1.00000
Ta3 Ta 0.21130 0.95781 0.58272 1.00000
Ta4 Ta 0.78870 0.04219 0.41728 1.00000
Ru1 Ru 0.20060 0.46048 0.08116 1.00000
Ru2 Ru 0.72110 0.96031 0.08514 1.00000
Ru3 Ru 0.79940 0.53952 0.91884 1.00000
Ru4 Ru 0.27890 0.03969 0.91486 1.00000
Ru5 Ru 0.36521 0.63479 0.75000 1.00000
Ru6 Ru 0.88173 0.11827 0.75000 1.00000
Ru7 Ru 0.46048 0.20060 0.58116 1.00000
Ru8 Ru 0.96031 0.72110 0.58514 1.00000
Ru9 Ru 0.53952 0.79940 0.41884 1.00000
Ru10 Ru 0.03969 0.27890 0.41486 1.00000
Ru11 Ru 0.63479 0.36521 0.25000 1.00000
Ru12 Ru 0.11827 0.88173 0.25000 1.00000
