MgNiS
Alexandria ALEXAlex-ID: agm003101005 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_1848_spg8
Ni MgS
2015-04-10 15:18:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003101005).
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 agm003101005
data_agm003101005
_cell_length_a 7.19027
_cell_length_b 3.98037
_cell_length_c 3.99191
_cell_angle_alpha 59.95321
_cell_angle_beta 90.01872
_cell_angle_gamma 79.36772
_cell_volume 96.61841
_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
Ni1 Ni 0.71354 0.55102 0.26170 1.00000
Ni2 Ni 0.85541 0.17548 0.94928 1.00000
Mg1 Mg 0.58482 0.94396 0.56551 1.00000
Mg2 Mg 0.17802 0.46730 0.80359 1.00000
S1 S 0.99499 0.18659 0.44379 1.00000
S2 S 0.39548 0.71832 0.17805 1.00000
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