Mg3ZnGa2(AgS4)2
Alexandria ALEXAlex-ID: agm010740845 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E8_17_spg1
GaAgS2 ZnS MgS
2024-04-07 15:15:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010740845).
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 agm010740845
data_agm010740845
_cell_length_a 6.51405
_cell_length_b 6.78112
_cell_length_c 8.05973
_cell_angle_alpha 89.81814
_cell_angle_beta 90.00396
_cell_angle_gamma 89.96311
_cell_volume 356.01690
_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 0.00229 0.17324 0.75253 1.00000
Mg2 Mg 0.50225 0.83139 0.25108 1.00000
Mg3 Mg 0.50283 0.82565 0.74759 1.00000
Zn1 Zn 0.00202 0.17298 0.24910 1.00000
Ga1 Ga 0.49941 0.32179 0.49486 1.00000
Ga2 Ga 0.00328 0.67797 0.00543 1.00000
Ag1 Ag 0.00199 0.65884 0.50042 1.00000
Ag2 Ag 0.50802 0.33710 0.99918 1.00000
S1 S 0.85475 0.30525 0.49207 1.00000
S2 S 0.35554 0.68857 0.00098 1.00000
S3 S 0.39683 0.64557 0.49853 1.00000
S4 S 0.89992 0.35136 0.00850 1.00000
S5 S 0.36596 0.17007 0.26392 1.00000
S6 S 0.38047 0.16875 0.73095 1.00000
S7 S 0.88179 0.84241 0.23547 1.00000
S8 S 0.88025 0.82907 0.76939 1.00000
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