MnCuSi2(NiS2)4
Alexandria ALEXAlex-ID: agm010346430 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E8_34_spg1
MnNi3S4 Cu3SiS4 Ni3S2 SiS2 SiNi2
2024-06-05 22:28:45.064820
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010346430).
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 agm010346430
data_agm010346430
_cell_length_a 5.14526
_cell_length_b 6.34367
_cell_length_c 9.65302
_cell_angle_alpha 89.51202
_cell_angle_beta 105.48096
_cell_angle_gamma 66.07910
_cell_volume 275.11238
_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 0.63182 0.62398 0.87641 1.00000
Cu1 Cu 0.11877 0.12746 0.37258 1.00000
Si1 Si 0.74338 0.75386 0.25472 1.00000
Si2 Si 0.25772 0.24636 0.74592 1.00000
Ni1 Ni 0.37597 0.37886 0.12308 1.00000
Ni2 Ni 0.87378 0.87058 0.62775 1.00000
Ni3 Ni 0.00459 0.99527 0.99951 1.00000
Ni4 Ni 0.49275 0.50328 0.49975 1.00000
S1 S 0.55810 0.29961 0.93593 1.00000
S2 S 0.05036 0.81040 0.43721 1.00000
S3 S 0.82887 0.55085 0.68203 1.00000
S4 S 0.32241 0.06085 0.18474 1.00000
S5 S 0.67607 0.45067 0.31034 1.00000
S6 S 0.17793 0.95136 0.80768 1.00000
S7 S 0.94431 0.69034 0.07566 1.00000
S8 S 0.44318 0.18626 0.56671 1.00000
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