Mg5Te4Se
Alexandria ALEXAlex-ID: agm022073735 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_29_spg44
MgTe MgSe
2024-12-31 11:26:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022073735).
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 agm022073735
data_agm022073735
_cell_length_a 12.02979
_cell_length_b 12.02979
_cell_length_c 12.02979
_cell_angle_alpha 158.34202
_cell_angle_beta 149.16026
_cell_angle_gamma 38.00025
_cell_volume 328.91487
_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 0.39965 0.40723 0.99242 1.00000
Mg2 Mg 0.79191 0.79974 0.99217 1.00000
Mg3 Mg 0.19243 0.20026 0.99217 1.00000
Mg4 Mg 0.58519 0.59277 0.99242 1.00000
Mg5 Mg 0.02990 0.00000 0.02990 1.00000
Te1 Te 0.65635 0.90354 0.75281 1.00000
Te2 Te 0.05452 0.30322 0.75130 1.00000
Te3 Te 0.44808 0.69678 0.75130 1.00000
Te4 Te 0.84927 0.09646 0.75281 1.00000
Se1 Se 0.24954 0.50000 0.74954 1.00000
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