ThSc2Al2Rh7
Alexandria ALEXAlex-ID: agm033473580 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_360_spg44
ScAlRh2 ThRh3
2024-12-25 16:33:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033473580).
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 agm033473580
data_agm033473580
_cell_length_a 10.92159
_cell_length_b 10.92159
_cell_length_c 10.92159
_cell_angle_alpha 157.42230
_cell_angle_beta 157.42230
_cell_angle_gamma 32.14338
_cell_volume 191.88008
_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
Th1 Th 0.50000 0.50000 0.00000 1.00000
Sc1 Sc 0.67336 0.67336 0.00000 1.00000
Sc2 Sc 0.32664 0.32664 0.00000 1.00000
Al1 Al 0.82970 0.82970 0.00000 1.00000
Al2 Al 0.17030 0.17030 0.00000 1.00000
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Rh2 Rh 0.25000 0.75000 0.50000 1.00000
Rh3 Rh 0.75000 0.25000 0.50000 1.00000
Rh4 Rh 0.09811 0.59811 0.50000 1.00000
Rh5 Rh 0.59811 0.09811 0.50000 1.00000
Rh6 Rh 0.40189 0.90189 0.50000 1.00000
Rh7 Rh 0.90189 0.40189 0.50000 1.00000
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