MgSc2S3
Alexandria ALEXAlex-ID: agm005648570 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_768_spg14
ScS MgS
2023-08-22 17:30:26.912222
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648570).
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 agm005648570
data_agm005648570
_cell_length_a 5.20357
_cell_length_b 7.38448
_cell_length_c 11.13047
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00002
_cell_volume 427.69598
_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 0.24995 0.87876 0.08376 1.00000
Mg2 Mg 0.24995 0.37876 0.41624 1.00000
Mg3 Mg 0.75005 0.62124 0.58376 1.00000
Mg4 Mg 0.75005 0.12124 0.91624 1.00000
Sc1 Sc 0.25008 0.87842 0.74530 1.00000
Sc2 Sc 0.25008 0.37842 0.75470 1.00000
Sc3 Sc 0.24997 0.88265 0.41840 1.00000
Sc4 Sc 0.24997 0.38265 0.08160 1.00000
Sc5 Sc 0.75003 0.61735 0.91840 1.00000
Sc6 Sc 0.75003 0.11735 0.58160 1.00000
Sc7 Sc 0.74992 0.62158 0.24530 1.00000
Sc8 Sc 0.74992 0.12158 0.25470 1.00000
S1 S 0.25003 0.62114 0.58134 1.00000
S2 S 0.25003 0.12114 0.91866 1.00000
S3 S 0.25004 0.63550 0.91996 1.00000
S4 S 0.25004 0.13550 0.58004 1.00000
S5 S 0.24991 0.62904 0.24973 1.00000
S6 S 0.24991 0.12904 0.25027 1.00000
S7 S 0.75009 0.87096 0.74973 1.00000
S8 S 0.75009 0.37096 0.75027 1.00000
S9 S 0.74996 0.86450 0.41996 1.00000
S10 S 0.74996 0.36450 0.08004 1.00000
S11 S 0.74997 0.87886 0.08134 1.00000
S12 S 0.74997 0.37886 0.41866 1.00000
