Sc2TaH7
Alexandria ALEXAlex-ID: agm006203449 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_484_spg166
ScH3 Sc3TaH8 Sc(TaH4)2
2023-12-05 08:15:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006203449).
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 agm006203449
data_agm006203449
_cell_length_a 5.24300
_cell_length_b 5.24281
_cell_length_c 5.62602
_cell_angle_alpha 117.68132
_cell_angle_beta 62.27997
_cell_angle_gamma 120.00048
_cell_volume 112.99997
_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 0.34225 0.98690 0.88985 1.00000
Sc2 Sc 0.60424 0.72456 0.10378 1.00000
H1 H 0.19244 0.76803 0.18551 1.00000
H2 H 0.75409 0.94346 0.80812 1.00000
H3 H 0.38580 0.36072 0.80807 1.00000
H4 H 0.97800 0.13615 0.18533 1.00000
H5 H 0.47315 0.85576 0.49681 1.00000
H6 H 0.56068 0.35076 0.18558 1.00000
H7 H 0.96851 0.57529 0.80827 1.00000
Ta1 Ta 0.97324 0.35575 0.99684 1.00000
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