BaMgNiS3
Alexandria ALEXAlex-ID: agm002344697 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_0_spg63
MgS BaS NiS
2019-02-27 08:39:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002344697).
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 agm002344697
data_agm002344697
_cell_length_a 3.97535
_cell_length_b 6.95948
_cell_length_c 9.85156
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.59193
_cell_volume 261.20810
_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 0.00000 0.00000 0.50000 1.00000
Mg2 Mg 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.47188 0.94418 0.75000 1.00000
Ni2 Ni 0.52812 0.05582 0.25000 1.00000
S1 S 0.37434 0.74861 0.93856 1.00000
S2 S 0.94416 0.88807 0.25000 1.00000
S3 S 0.62566 0.25139 0.43856 1.00000
S4 S 0.62566 0.25139 0.06144 1.00000
S5 S 0.37434 0.74861 0.56144 1.00000
S6 S 0.05584 0.11193 0.75000 1.00000
Ba1 Ba 0.25240 0.50490 0.25000 1.00000
Ba2 Ba 0.74760 0.49510 0.75000 1.00000
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