Ta2RuSe6
Alexandria ALEXAlex-ID: agm002239655 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_101_spg12
RuSe2 TaSe2
2018-07-08 21:41:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002239655).
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 agm002239655
data_agm002239655
_cell_length_a 3.32570
_cell_length_b 7.11129
_cell_length_c 9.57132
_cell_angle_alpha 79.98040
_cell_angle_beta 80.04043
_cell_angle_gamma 76.50327
_cell_volume 214.67338
_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
Ru1 Ru 0.00006 0.00001 0.99981 1.00000
Se1 Se 0.79190 0.28796 0.12639 1.00000
Se2 Se 0.20817 0.71184 0.87364 1.00000
Se3 Se 0.33012 0.80209 0.53747 1.00000
Se4 Se 0.99141 0.78246 0.23230 1.00000
Se5 Se 0.00851 0.21784 0.76757 1.00000
Se6 Se 0.66992 0.19769 0.46271 1.00000
Ta1 Ta 0.32919 0.05546 0.28557 1.00000
Ta2 Ta 0.67071 0.94464 0.71455 1.00000
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