Mg3Si4
Alexandria ALEXAlex-ID: agm005245797 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4_1739_spg1
Mg2Si Si
2023-05-11 16:24:55.725852
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245797).
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 agm005245797
data_agm005245797
_cell_length_a 6.75578
_cell_length_b 7.56972
_cell_length_c 11.41684
_cell_angle_alpha 108.21263
_cell_angle_beta 85.43613
_cell_angle_gamma 106.75334
_cell_volume 531.02523
_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 0.35485 0.92160 0.54863 1.00000
Mg2 Mg 0.55809 0.56742 0.62231 1.00000
Mg3 Mg 0.28301 0.08312 0.12615 1.00000
Mg4 Mg 0.03563 0.22899 0.93450 1.00000
Mg5 Mg 0.70657 0.42827 0.19114 1.00000
Mg6 Mg 0.56743 0.82368 0.21833 1.00000
Mg7 Mg 0.06938 0.55353 0.66643 1.00000
Mg8 Mg 0.87441 0.00190 0.64030 1.00000
Mg9 Mg 0.80255 0.23867 0.44634 1.00000
Mg10 Mg 0.02541 0.85519 0.29313 1.00000
Mg11 Mg 0.51762 0.23006 0.91320 1.00000
Mg12 Mg 0.38957 0.63683 0.92525 1.00000
Si1 Si 0.66127 0.03844 0.04442 1.00000
Si2 Si 0.78481 0.57313 0.86956 1.00000
Si3 Si 0.17760 0.22461 0.51603 1.00000
Si4 Si 0.97035 0.64725 0.46307 1.00000
Si5 Si 0.10660 0.44952 0.27414 1.00000
Si6 Si 0.34389 0.46729 0.10537 1.00000
Si7 Si 0.66473 0.29201 0.69206 1.00000
Si8 Si 0.39480 0.85608 0.76770 1.00000
Si9 Si 0.41078 0.11062 0.36050 1.00000
Si10 Si 0.37642 0.42381 0.38375 1.00000
Si11 Si 0.74361 0.86797 0.83853 1.00000
Si12 Si 0.00252 0.61335 0.04120 1.00000
Si13 Si 0.65878 0.71949 0.42278 1.00000
Si14 Si 0.90736 0.11613 0.20149 1.00000
Si15 Si 0.28948 0.27981 0.72263 1.00000
Si16 Si 0.10546 0.84465 0.90487 1.00000
