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Mg2Si3

Alexandria ALEX

Alex-ID: agm005506430 · Space group: P-1 (#2)

Basic Information

Formula
Mg2Si3
Alex-ID
agm005506430
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.63
ų
Cell a
5.3853
Å
Cell b
5.9138
Å
Cell c
6.1273
Å
α angle
88.36
°
β angle
82.91
°
γ angle
84.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Si3
Mg
4.00 · 40.0%
Si
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
0.1245
eV/atom
Corrected total energy
-37.6715
eV
Raw total energy
-37.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1926
eV
DOS at Fermi level
2.6343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_628_spg2

Decomposition

Mg2Si Si

Computed at

2023-03-20 07:12:12.199298

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: agm005506430).

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 agm005506430
data_agm005506430
_cell_length_a     5.38533
_cell_length_b     5.91384
_cell_length_c     6.12729
_cell_angle_alpha  88.35819
_cell_angle_beta   82.91242
_cell_angle_gamma  84.20306
_cell_volume       192.63444
_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 0.00979 0.73389 0.08412 1.00000
  Mg2 Mg 0.75779 0.89646 0.53704 1.00000
  Mg3 Mg 0.24221 0.10354 0.46296 1.00000
  Mg4 Mg 0.99021 0.26611 0.91588 1.00000
  Si1 Si 0.80764 0.39972 0.52474 1.00000
  Si2 Si 0.19236 0.60028 0.47526 1.00000
  Si3 Si 0.38749 0.95395 0.85746 1.00000
  Si4 Si 0.56720 0.45072 0.20591 1.00000
  Si5 Si 0.43280 0.54928 0.79409 1.00000
  Si6 Si 0.61251 0.04605 0.14254 1.00000
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