MnTl2CuS4
Alexandria ALEXAlex-ID: agm004769730 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_368_spg23
MnCu3S4 Mn2CuS4 Tl2S5 Tl2S
2023-01-30 22:11:40.436457
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769730).
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 agm004769730
data_agm004769730
_cell_length_a 6.91944
_cell_length_b 6.90990
_cell_length_c 6.35409
_cell_angle_alpha 123.00392
_cell_angle_beta 123.08387
_cell_angle_gamma 89.86404
_cell_volume 193.75604
_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
Mn1 Mn 0.98568 0.48579 0.97146 1.00000
Tl1 Tl 0.48679 0.98679 0.97382 1.00000
Tl2 Tl 0.23841 0.23827 0.47691 1.00000
Cu1 Cu 0.73566 0.73557 0.47056 1.00000
S1 S 0.71273 0.56985 0.68862 1.00000
S2 S 0.90047 0.49368 0.25182 1.00000
S3 S 0.35143 0.75797 0.25233 1.00000
S4 S 0.97589 0.11912 0.68858 1.00000
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