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MgSi2

Alexandria ALEX

Alex-ID: agm005281104 · Space group: P1 (#1)

Basic Information

Formula
MgSi2
Alex-ID
agm005281104
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
226.67
ų
Cell a
3.7634
Å
Cell b
5.5301
Å
Cell c
11.8757
Å
α angle
81.66
°
β angle
81.90
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSi2
Mg
4.00 · 33.3%
Si
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1887
eV/atom
Formation energy
0.1102
eV/atom
Corrected total energy
-48.4398
eV
Raw total energy
-48.4398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
2.7112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2745_spg1

Decomposition

Mg2Si Si

Computed at

2023-05-05 07:24:38.229154

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: agm005281104).

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 agm005281104
data_agm005281104
_cell_length_a     3.76337
_cell_length_b     5.53010
_cell_length_c     11.87570
_cell_angle_alpha  81.65643
_cell_angle_beta   81.90047
_cell_angle_gamma  108.88621
_cell_volume       226.66684
_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 0.85582 0.23378 0.13679 1.00000
  Mg2 Mg 0.07761 0.74755 0.87010 1.00000
  Mg3 Mg 0.90416 0.20013 0.66260 1.00000
  Mg4 Mg 0.07543 0.86135 0.31796 1.00000
  Si1 Si 0.41696 0.35980 0.81856 1.00000
  Si2 Si 0.50731 0.59059 0.18734 1.00000
  Si3 Si 0.32049 0.43664 0.40166 1.00000
  Si4 Si 0.82562 0.70304 0.65762 1.00000
  Si5 Si 0.17082 0.82828 0.08864 1.00000
  Si6 Si 0.75398 0.13928 0.92324 1.00000
  Si7 Si 0.40623 0.73961 0.53008 1.00000
  Si8 Si 0.68540 0.15989 0.40555 1.00000
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