K2TaBeS5
Alexandria ALEXAlex-ID: agm005159358 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_219_spg36
KTaS3 K3Ta2S11 K3TaS4 BeS
2023-01-21 05:37:30.878834
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159358).
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 agm005159358
data_agm005159358
_cell_length_a 3.53056
_cell_length_b 10.07200
_cell_length_c 12.85807
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.09413
_cell_volume 450.15286
_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 0.88883 0.77766 0.79555 1.00000
K2 K 0.11915 0.23831 0.68587 1.00000
K3 K 0.11117 0.22234 0.29555 1.00000
K4 K 0.88085 0.76169 0.18587 1.00000
Ta1 Ta 0.77853 0.55705 0.51368 1.00000
Ta2 Ta 0.22147 0.44295 0.01368 1.00000
Be1 Be 0.58917 0.17834 0.94559 1.00000
Be2 Be 0.41083 0.82166 0.44559 1.00000
S1 S 0.33457 0.66914 0.99147 1.00000
S2 S 0.69457 0.38914 0.88302 1.00000
S3 S 0.52138 0.04277 0.82756 1.00000
S4 S 0.28593 0.57186 0.64618 1.00000
S5 S 0.91375 0.82750 0.53505 1.00000
S6 S 0.66543 0.33086 0.49147 1.00000
S7 S 0.30543 0.61086 0.38302 1.00000
S8 S 0.47862 0.95723 0.32756 1.00000
S9 S 0.71407 0.42814 0.14618 1.00000
S10 S 0.08625 0.17250 0.03505 1.00000
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