U2TaSe6
Alexandria ALEXAlex-ID: agm005756563 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_990_spg12
TaSe2 USe2
2023-07-09 13:24:04.796935
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756563).
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 agm005756563
data_agm005756563
_cell_length_a 3.87457
_cell_length_b 7.79747
_cell_length_c 9.67202
_cell_angle_alpha 107.98199
_cell_angle_beta 89.99989
_cell_angle_gamma 104.38587
_cell_volume 268.28696
_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
U1 U 0.66151 0.32306 0.82191 1.00000
U2 U 0.33846 0.67697 0.17809 1.00000
Ta1 Ta 0.00000 1.00000 0.50000 1.00000
Se1 Se 0.30355 0.60712 0.87238 1.00000
Se2 Se 0.69644 0.39290 0.12762 1.00000
Se3 Se 0.97954 0.95911 0.22163 1.00000
Se4 Se 0.62492 0.24984 0.51990 1.00000
Se5 Se 0.02044 0.04090 0.77838 1.00000
Se6 Se 0.37508 0.75017 0.48010 1.00000
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