Hf2ThSc6
Alexandria ALEXAlex-ID: agm005659995 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1347_spg12
Sc Th Hf2Sc
2023-07-09 09:24:43.453356
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659995).
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 agm005659995
data_agm005659995
_cell_length_a 5.69611
_cell_length_b 10.67651
_cell_length_c 10.67652
_cell_angle_alpha 97.15476
_cell_angle_beta 118.88600
_cell_angle_gamma 118.88599
_cell_volume 440.19986
_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
Hf1 Hf 0.00158 0.34217 0.15786 1.00000
Hf2 Hf 0.49842 0.84214 0.65783 1.00000
Hf3 Hf 0.99842 0.65783 0.84214 1.00000
Hf4 Hf 0.50158 0.15786 0.34217 1.00000
Th1 Th 0.25000 0.75116 0.24884 1.00000
Th2 Th 0.75000 0.24884 0.75116 1.00000
Sc1 Sc 0.30828 0.33010 0.48744 1.00000
Sc2 Sc 0.19172 0.51256 0.66990 1.00000
Sc3 Sc 0.69172 0.66990 0.51256 1.00000
Sc4 Sc 0.80828 0.48744 0.33010 1.00000
Sc5 Sc 0.93022 0.08462 0.58609 1.00000
Sc6 Sc 0.56978 0.41391 0.91538 1.00000
Sc7 Sc 0.06978 0.91538 0.41391 1.00000
Sc8 Sc 0.43022 0.58609 0.08462 1.00000
Sc9 Sc 0.19453 0.16913 0.01373 1.00000
Sc10 Sc 0.30547 0.98627 0.83087 1.00000
Sc11 Sc 0.80547 0.83087 0.98627 1.00000
Sc12 Sc 0.69453 0.01373 0.16913 1.00000
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