MgZn3Se
Alexandria ALEXAlex-ID: agm005508364 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4424_spg63
Zn MgSe
2023-03-20 07:27:45.606270
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508364).
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 agm005508364
data_agm005508364
_cell_length_a 6.11902
_cell_length_b 6.11902
_cell_length_c 5.63838
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.33029
_cell_volume 206.24490
_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 0.00000 1.00000
Mg2 Mg 0.00000 0.00000 0.50000 1.00000
Zn1 Zn 0.29547 0.70453 0.75000 1.00000
Zn2 Zn 0.70453 0.29547 0.25000 1.00000
Zn3 Zn 0.71982 0.65338 0.75000 1.00000
Zn4 Zn 0.28018 0.34662 0.25000 1.00000
Zn5 Zn 0.34662 0.28018 0.75000 1.00000
Zn6 Zn 0.65338 0.71982 0.25000 1.00000
Se1 Se 0.75152 0.24848 0.75000 1.00000
Se2 Se 0.24848 0.75152 0.25000 1.00000
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