Tm2Th5Sc12
Alexandria ALEXAlex-ID: agm003371192 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_189_spg12
Tm(ThSc3)2 Th
2022-02-07 15:44:02.364670
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003371192).
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 agm003371192
data_agm003371192
_cell_length_a 7.17605
_cell_length_b 9.83592
_cell_length_c 9.24296
_cell_angle_alpha 62.12300
_cell_angle_beta 90.00000
_cell_angle_gamma 111.39455
_cell_volume 525.29160
_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 0.69986 0.00000 1.00000 1.00000
Tm2 Tm 0.30014 1.00000 0.00000 1.00000
Th1 Th 0.19451 0.38902 0.80558 1.00000
Th2 Th 0.30604 0.61209 0.19427 1.00000
Th3 Th 0.00000 0.00000 0.50000 1.00000
Th4 Th 0.69396 0.38791 0.80573 1.00000
Th5 Th 0.80549 0.61098 0.19442 1.00000
Sc1 Sc 0.99952 0.99905 0.19097 1.00000
Sc2 Sc 0.08559 0.68910 0.84231 1.00000
Sc3 Sc 0.60351 0.68910 0.84231 1.00000
Sc4 Sc 0.08565 0.68871 0.46951 1.00000
Sc5 Sc 0.60306 0.68871 0.46951 1.00000
Sc6 Sc 0.49997 0.99994 0.66572 1.00000
Sc7 Sc 0.50003 0.00006 0.33428 1.00000
Sc8 Sc 0.91435 0.31129 0.53049 1.00000
Sc9 Sc 0.39694 0.31129 0.53049 1.00000
Sc10 Sc 0.91441 0.31090 0.15769 1.00000
Sc11 Sc 0.39649 0.31090 0.15769 1.00000
Sc12 Sc 0.00048 0.00095 0.80903 1.00000
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