K2TaGaS5
Alexandria ALEXAlex-ID: agm005158735 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_210_spg36
KTaS3 KGaS2
2023-01-19 13:53:39.634777
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158735).
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 agm005158735
data_agm005158735
_cell_length_a 3.64500
_cell_length_b 9.35229
_cell_length_c 14.06000
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.23724
_cell_volume 470.10371
_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 0.86927 0.73854 0.80674 1.00000
K2 K 0.10017 0.20034 0.67079 1.00000
K3 K 0.13073 0.26146 0.30674 1.00000
K4 K 0.89983 0.79966 0.17079 1.00000
Ta1 Ta 0.77646 0.55292 0.52609 1.00000
Ta2 Ta 0.22354 0.44708 0.02609 1.00000
Ga1 Ga 0.56750 0.13499 0.93508 1.00000
Ga2 Ga 0.43250 0.86501 0.43508 1.00000
S1 S 0.34382 0.68763 0.99811 1.00000
S2 S 0.69721 0.39442 0.90393 1.00000
S3 S 0.50712 0.01424 0.80142 1.00000
S4 S 0.28320 0.56639 0.64423 1.00000
S5 S 0.92999 0.85999 0.53758 1.00000
S6 S 0.65618 0.31237 0.49811 1.00000
S7 S 0.30279 0.60558 0.40393 1.00000
S8 S 0.49288 0.98576 0.30142 1.00000
S9 S 0.71680 0.43361 0.14423 1.00000
S10 S 0.07001 0.14001 0.03758 1.00000
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