MgAl2Zn3(CuS4)2
Alexandria ALEXAlex-ID: agm010744293 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E8_17_spg1
AlCuS2 ZnS MgS
2024-04-07 15:32:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010744293).
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 agm010744293
data_agm010744293
_cell_length_a 6.28399
_cell_length_b 6.60275
_cell_length_c 7.64181
_cell_angle_alpha 90.02069
_cell_angle_beta 90.07550
_cell_angle_gamma 90.04529
_cell_volume 317.07085
_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
Mg1 Mg 0.00318 0.83149 0.75066 1.00000
Al1 Al 0.50233 0.66949 0.49588 1.00000
Al2 Al 0.99969 0.33044 0.00482 1.00000
Zn1 Zn 0.00320 0.83123 0.24901 1.00000
Zn2 Zn 0.50412 0.17263 0.74905 1.00000
Zn3 Zn 0.50345 0.16819 0.25079 1.00000
Cu1 Cu 0.00809 0.33904 0.49930 1.00000
Cu2 Cu 0.50278 0.65778 0.00119 1.00000
S1 S 0.86354 0.66279 0.49201 1.00000
S2 S 0.36422 0.33113 0.00089 1.00000
S3 S 0.37514 0.34499 0.49905 1.00000
S4 S 0.87200 0.65092 0.00729 1.00000
S5 S 0.39477 0.82839 0.74554 1.00000
S6 S 0.38008 0.82845 0.25006 1.00000
S7 S 0.87995 0.18364 0.75411 1.00000
S8 S 0.88108 0.16947 0.25035 1.00000
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