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Mg4Si3

Alexandria ALEX

Alex-ID: agm005253607 · Space group: P1 (#1)

Basic Information

Formula
Mg4Si3
Alex-ID
agm005253607
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.03
ų
Cell a
5.2710
Å
Cell b
6.7520
Å
Cell c
8.1007
Å
α angle
101.12
°
β angle
99.38
°
γ angle
99.75
°

Composition

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

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-44.8950
eV
Raw total energy
-44.8950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0849
eV
DOS at Fermi level
3.9477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_288_spg1

Decomposition

Mg2Si Si

Computed at

2023-05-06 17:28:07.445741

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: agm005253607).

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 agm005253607
data_agm005253607
_cell_length_a     5.27096
_cell_length_b     6.75201
_cell_length_c     8.10067
_cell_angle_alpha  101.12465
_cell_angle_beta   99.38185
_cell_angle_gamma  99.75013
_cell_volume       273.02826
_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 0.04218 0.15641 0.86109 1.00000
  Mg2 Mg 0.57441 0.08966 0.06100 1.00000
  Mg3 Mg 0.79624 0.37915 0.43968 1.00000
  Mg4 Mg 0.34043 0.66406 0.49512 1.00000
  Mg5 Mg 0.49944 0.59324 0.13786 1.00000
  Mg6 Mg 0.29930 0.14492 0.55440 1.00000
  Mg7 Mg 0.05383 0.87556 0.18669 1.00000
  Mg8 Mg 0.13589 0.62260 0.81891 1.00000
  Si1 Si 0.67311 0.78067 0.81794 1.00000
  Si2 Si 0.61391 0.41272 0.82861 1.00000
  Si3 Si 0.23692 0.28234 0.25370 1.00000
  Si4 Si 0.90375 0.82574 0.56970 1.00000
  Si5 Si 0.95357 0.46639 0.10760 1.00000
  Si6 Si 0.62716 0.95663 0.36781 1.00000
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