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Mg3Si4

Alexandria ALEX

Alex-ID: agm005251906 · Space group: P2_1/c (#14)

Basic Information

Formula
Mg3Si4
Alex-ID
agm005251906
Elements
2
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
287.40
ų
Cell a
6.0215
Å
Cell b
5.9178
Å
Cell c
8.9648
Å
α angle
115.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Si4
Mg
6.00 · 42.9%
Si
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
0.0520
eV/atom
Corrected total energy
-52.2232
eV
Raw total energy
-52.2232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1742
eV
DOS at Fermi level
1.2465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2254_spg14

Decomposition

Mg2Si Si

Computed at

2024-10-06 01:44:35

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251906).

Reference

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005251906
data_agm005251906
_cell_length_a     6.02151
_cell_length_b     5.91781
_cell_length_c     8.96477
_cell_angle_alpha  115.88461
_cell_angle_beta   90.00007
_cell_angle_gamma  90.00002
_cell_volume       287.40293
_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 0.39856 0.41007 0.68514 1.00000
  Mg2 Mg 0.89822 0.76809 0.95774 1.00000
  Mg3 Mg 0.49461 0.90989 0.18515 1.00000
  Mg4 Mg 0.19720 0.83929 0.57142 1.00000
  Mg5 Mg 0.69691 0.33904 0.07150 1.00000
  Mg6 Mg 0.99495 0.26822 0.45776 1.00000
  Si1 Si 0.91635 0.78030 0.27517 1.00000
  Si2 Si 0.74741 0.64355 0.46276 1.00000
  Si3 Si 0.97688 0.28012 0.77509 1.00000
  Si4 Si 0.14579 0.14345 0.96268 1.00000
  Si5 Si 0.47691 0.89804 0.86784 1.00000
  Si6 Si 0.24721 0.53432 0.18009 1.00000
  Si7 Si 0.41636 0.39788 0.36774 1.00000
  Si8 Si 0.64599 0.03442 0.68017 1.00000
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