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Mg4Si3

Alexandria ALEX

Alex-ID: agm005264889 · Space group: P-1 (#2)

Basic Information

Formula
Mg4Si3
Alex-ID
agm005264889
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
268.55
ų
Cell a
6.0590
Å
Cell b
7.3288
Å
Cell c
7.4169
Å
α angle
107.08
°
β angle
109.44
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Si3
Mg
8.00 · 57.1%
Si
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
0.0513
eV/atom
Corrected total energy
-44.5766
eV
Raw total energy
-44.5766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0674
eV
DOS at Fermi level
3.8165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_299_spg2

Decomposition

Mg2Si Si

Computed at

2023-05-06 17:32:54.209299

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: agm005264889).

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 agm005264889
data_agm005264889
_cell_length_a     6.05896
_cell_length_b     7.32877
_cell_length_c     7.41685
_cell_angle_alpha  107.08353
_cell_angle_beta   109.44265
_cell_angle_gamma  106.63991
_cell_volume       268.55155
_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 0.60043 0.26829 0.18666 1.00000
  Mg2 Mg 0.84765 0.13056 0.88656 1.00000
  Mg3 Mg 0.79524 0.64473 0.63712 1.00000
  Mg4 Mg 0.75163 0.93025 0.29276 1.00000
  Mg5 Mg 0.39957 0.73171 0.81334 1.00000
  Mg6 Mg 0.15235 0.86944 0.11344 1.00000
  Mg7 Mg 0.24837 0.06975 0.70724 1.00000
  Mg8 Mg 0.20476 0.35527 0.36288 1.00000
  Si1 Si 0.68200 0.50361 0.95517 1.00000
  Si2 Si 0.44007 0.80095 0.47130 1.00000
  Si3 Si 0.98283 0.66611 0.34591 1.00000
  Si4 Si 0.01717 0.33389 0.65409 1.00000
  Si5 Si 0.31800 0.49639 0.04483 1.00000
  Si6 Si 0.55993 0.19905 0.52870 1.00000
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