MgGeS2
Alexandria ALEXAlex-ID: agm005802598 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2931_spg12
Mg2GeS4 Ge
2023-07-14 16:38:08.309628
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802598).
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 agm005802598
data_agm005802598
_cell_length_a 3.89280
_cell_length_b 6.66053
_cell_length_c 6.97076
_cell_angle_alpha 99.94814
_cell_angle_beta 72.13034
_cell_angle_gamma 91.47735
_cell_volume 169.36129
_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 0.03195 0.15335 0.74888 1.00000
Mg2 Mg 0.54893 0.66789 0.71145 1.00000
Ge1 Ge 0.17504 0.00906 0.22933 1.00000
Ge2 Ge 0.29911 0.62018 0.22463 1.00000
S1 S 0.94565 0.86110 0.94854 1.00000
S2 S 0.16195 0.46374 0.49815 1.00000
S3 S 0.44133 0.37886 0.93381 1.00000
S4 S 0.65310 0.97572 0.52803 1.00000
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