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Mg2Si

Alexandria ALEX

Alex-ID: agm005265779 · Space group: P1 (#1)

Basic Information

Formula
Mg2Si
Alex-ID
agm005265779
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.09
ų
Cell a
5.3154
Å
Cell b
6.9064
Å
Cell c
7.1198
Å
α angle
74.62
°
β angle
75.41
°
γ angle
79.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Si
Mg
8.00 · 66.7%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
0.0145
eV/atom
Corrected total energy
-34.2746
eV
Raw total energy
-34.2746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1106
eV
DOS at Fermi level
4.2457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3319_spg1

Decomposition

Mg2Si

Computed at

2023-04-21 16:01:32.688255

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: agm005265779).

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 agm005265779
data_agm005265779
_cell_length_a     5.31538
_cell_length_b     6.90638
_cell_length_c     7.11983
_cell_angle_alpha  74.62297
_cell_angle_beta   75.40859
_cell_angle_gamma  79.64986
_cell_volume       242.09388
_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 0.30571 0.06787 0.77713 1.00000
  Mg2 Mg 0.44767 0.12794 0.28624 1.00000
  Mg3 Mg 0.97136 0.26961 0.13307 1.00000
  Mg4 Mg 0.45652 0.70518 0.53672 1.00000
  Mg5 Mg 0.41404 0.54859 0.98376 1.00000
  Mg6 Mg 0.09440 0.48566 0.42837 1.00000
  Mg7 Mg 0.90326 0.94645 0.54775 1.00000
  Mg8 Mg 0.79753 0.83458 0.04357 1.00000
  Si1 Si 0.62699 0.33566 0.48034 1.00000
  Si2 Si 0.96979 0.56723 0.79966 1.00000
  Si3 Si 0.77797 0.25042 0.80217 1.00000
  Si4 Si 0.23438 0.86083 0.18170 1.00000
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