Zr3Sc7Tc4
Alexandria ALEXAlex-ID: agm005703945 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C7_35_spg12
Zr5Tc4 Zr2Tc Sc3Tc
2023-06-29 17:37:50.259664
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703945).
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 agm005703945
data_agm005703945
_cell_length_a 3.41294
_cell_length_b 8.94878
_cell_length_c 10.25504
_cell_angle_alpha 71.79735
_cell_angle_beta 80.42123
_cell_angle_gamma 79.00675
_cell_volume 290.14950
_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
Zr1 Zr 0.29380 0.21441 0.19799 1.00000
Zr2 Zr 0.70620 0.78559 0.80201 1.00000
Zr3 Zr 0.00000 0.50000 0.50000 1.00000
Sc1 Sc 0.32115 0.84287 0.51484 1.00000
Sc2 Sc 0.49906 0.25424 0.74764 1.00000
Sc3 Sc 0.83607 0.40461 0.92325 1.00000
Sc4 Sc 0.67885 0.15713 0.48516 1.00000
Sc5 Sc 0.16393 0.59539 0.07675 1.00000
Sc6 Sc 0.00000 0.00000 0.00000 1.00000
Sc7 Sc 0.50094 0.74576 0.25236 1.00000
Tc1 Tc 0.63844 0.42978 0.29334 1.00000
Tc2 Tc 0.36156 0.57022 0.70666 1.00000
Tc3 Tc 0.87364 0.96971 0.28300 1.00000
Tc4 Tc 0.12636 0.03029 0.71700 1.00000
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