K2Ta3(NiSe4)2
Alexandria ALEXAlex-ID: agm009202151 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D8_15_spg12
KTaNiSe3 TaNi3 Ta2NiSe5 K3TaSe4
2025-02-02 07:31:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009202151).
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 agm009202151
data_agm009202151
_cell_length_a 8.17756
_cell_length_b 8.17756
_cell_length_c 13.94886
_cell_angle_alpha 65.90719
_cell_angle_beta 114.09281
_cell_angle_gamma 154.54816
_cell_volume 364.07836
_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
K1 K 0.85198 0.14802 0.22207 1.00000
K2 K 0.14802 0.85198 0.77793 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.84099 0.15901 0.63414 1.00000
Ta3 Ta 0.15901 0.84099 0.36586 1.00000
Ni1 Ni 0.43462 0.56538 0.80001 1.00000
Ni2 Ni 0.56538 0.43462 0.19999 1.00000
Se1 Se 0.84447 0.15553 0.82116 1.00000
Se2 Se 0.15553 0.84447 0.17884 1.00000
Se3 Se 0.79384 0.20616 0.42306 1.00000
Se4 Se 0.20616 0.79384 0.57694 1.00000
Se5 Se 0.46103 0.53897 0.64505 1.00000
Se6 Se 0.53897 0.46103 0.35495 1.00000
Se7 Se 0.58520 0.41480 0.93767 1.00000
Se8 Se 0.41480 0.58520 0.06233 1.00000
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