RbTa2H7
Alexandria ALEXAlex-ID: agm006201651 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_753_spg1
RbTaH6 TaH
2023-12-02 12:02:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201651).
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 agm006201651
data_agm006201651
_cell_length_a 3.12026
_cell_length_b 9.95724
_cell_length_c 5.30843
_cell_angle_alpha 136.84839
_cell_angle_beta 73.13214
_cell_angle_gamma 98.97344
_cell_volume 107.55478
_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
H1 H 0.01954 0.97396 0.32239 1.00000
H2 H 0.69158 0.80266 0.80850 1.00000
H3 H 0.55638 0.53276 0.79767 1.00000
H4 H 0.36381 0.06497 0.73136 1.00000
H5 H 0.33604 0.72172 0.43691 1.00000
H6 H 0.68587 0.14394 0.16652 1.00000
H7 H 0.00744 0.65843 0.02351 1.00000
Rb1 Rb 0.86178 0.38975 0.05658 1.00000
Ta1 Ta 0.21375 0.96504 0.93258 1.00000
Ta2 Ta 0.49620 0.80415 0.19216 1.00000
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