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Mg3Si4

Alexandria ALEX

Alex-ID: agm005283270 · Space group: P1 (#1)

Basic Information

Formula
Mg3Si4
Alex-ID
agm005283270
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
284.46
ų
Cell a
5.9683
Å
Cell b
6.7169
Å
Cell c
8.5511
Å
α angle
101.67
°
β angle
111.53
°
γ angle
107.56
°

Composition

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

Energy & Stability

Energy above hull
0.2041
eV/atom
Formation energy
0.1031
eV/atom
Corrected total energy
-51.5080
eV
Raw total energy
-51.5080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2193
eV
DOS at Fermi level
3.5610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_371_spg1

Decomposition

Mg2Si Si

Computed at

2023-05-06 18:01:01.831689

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: agm005283270).

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 agm005283270
data_agm005283270
_cell_length_a     5.96827
_cell_length_b     6.71688
_cell_length_c     8.55105
_cell_angle_alpha  101.66724
_cell_angle_beta   111.52797
_cell_angle_gamma  107.56397
_cell_volume       284.45765
_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 0.85291 0.25582 0.32904 1.00000
  Mg2 Mg 0.30871 0.19531 0.03712 1.00000
  Mg3 Mg 0.78644 0.25257 0.69798 1.00000
  Mg4 Mg 0.59434 0.74543 0.32181 1.00000
  Mg5 Mg 0.90122 0.66210 0.03036 1.00000
  Mg6 Mg 0.09335 0.75173 0.70553 1.00000
  Si1 Si 0.40278 0.36857 0.75852 1.00000
  Si2 Si 0.46141 0.59578 0.57609 1.00000
  Si3 Si 0.43213 0.26287 0.38978 1.00000
  Si4 Si 0.12564 0.68763 0.38377 1.00000
  Si5 Si 0.28710 0.56988 0.96160 1.00000
  Si6 Si 0.79482 0.92369 0.81668 1.00000
  Si7 Si 0.13327 0.04812 0.48962 1.00000
  Si8 Si 0.57939 0.93410 0.00187 1.00000
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