MgScSe2
Alexandria ALEXAlex-ID: agm005677986 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_253_spg164
ScSe MgSe
2023-07-12 06:25:39.720125
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677986).
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 agm005677986
data_agm005677986
_cell_length_a 3.87968
_cell_length_b 3.87968
_cell_length_c 19.12416
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 249.29047
_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 0.66667 0.33333 0.83396 1.00000
Mg2 Mg 0.33333 0.66667 0.16604 1.00000
Mg3 Mg 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.33333 0.66667 0.66049 1.00000
Sc2 Sc 0.66667 0.33333 0.33951 1.00000
Sc3 Sc 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.33333 0.66667 0.91656 1.00000
Se2 Se 0.66667 0.33333 0.08344 1.00000
Se3 Se 0.33333 0.66667 0.41812 1.00000
Se4 Se 0.66667 0.33333 0.58188 1.00000
Se5 Se 0.00000 0.00000 0.75007 1.00000
Se6 Se 1.00000 1.00000 0.24993 1.00000
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