K2CuMoS4
Alexandria ALEXAlex-ID: agm004766166 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_415_spg82
K2MoS4 KCuS MoS2
2023-01-30 18:17:26.784575
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004766166).
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 agm004766166
data_agm004766166
_cell_length_a 6.55436
_cell_length_b 6.55436
_cell_length_c 6.55436
_cell_angle_alpha 98.49324
_cell_angle_beta 115.22370
_cell_angle_gamma 115.22370
_cell_volume 210.95946
_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 0.50000 0.75000 0.25000 1.00000
K2 K 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.50000 0.25000 0.75000 1.00000
Mo1 Mo 0.00000 0.50000 0.50000 1.00000
S1 S 0.62739 0.40879 0.50140 1.00000
S2 S 0.09261 0.21860 0.59121 1.00000
S3 S 0.90739 0.49860 0.12598 1.00000
S4 S 0.37261 0.87402 0.78140 1.00000
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