MgSi2

Alexandria ALEX

Alex-ID: agm005263268 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

MgSi2

Alex-ID

agm005263268

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

449.70

Å³

Cell a

7.1074

Cell b

7.2003

Cell c

9.2929

α angle

89.09

β angle

105.33

γ angle

101.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgSi2

8.00 · 33.3%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.2198

eV/atom

Formation energy

0.1413

eV/atom

Corrected total energy

-96.1332

Raw total energy

-96.1332

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0124

DOS at Fermi level

6.1048

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2_6085_spg2

Decomposition

Mg2Si Si

Computed at

2023-05-09 21:03:22.154944

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: agm005263268).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005263268
data_agm005263268
_cell_length_a     7.10736
_cell_length_b     7.20028
_cell_length_c     9.29286
_cell_angle_alpha  89.08736
_cell_angle_beta   105.33200
_cell_angle_gamma  101.13175
_cell_volume       449.69804
_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 0.85958 0.42387 0.85397 1.00000
  Mg2 Mg 0.14042 0.57613 0.14603 1.00000
  Mg3 Mg 0.18474 0.89116 0.48787 1.00000
  Mg4 Mg 0.41168 0.20182 0.29783 1.00000
  Mg5 Mg 0.17802 0.48196 0.65009 1.00000
  Mg6 Mg 0.82198 0.51804 0.34991 1.00000
  Mg7 Mg 0.58832 0.79818 0.70217 1.00000
  Mg8 Mg 0.81526 0.10884 0.51213 1.00000
  Si1 Si 0.62012 0.12182 0.96164 1.00000
  Si2 Si 0.08897 0.29242 0.34765 1.00000
  Si3 Si 0.36797 0.57984 0.43403 1.00000
  Si4 Si 0.56805 0.38120 0.08554 1.00000
  Si5 Si 0.48261 0.14837 0.69495 1.00000
  Si6 Si 0.78387 0.68464 0.03298 1.00000
  Si7 Si 0.43195 0.61880 0.91446 1.00000
  Si8 Si 0.96573 0.11723 0.08910 1.00000
  Si9 Si 0.91103 0.70758 0.65235 1.00000
  Si10 Si 0.21613 0.31536 0.96702 1.00000
  Si11 Si 0.03427 0.88277 0.91090 1.00000
  Si12 Si 0.51739 0.85163 0.30505 1.00000
  Si13 Si 0.14794 0.12148 0.74440 1.00000
  Si14 Si 0.63203 0.42016 0.56597 1.00000
  Si15 Si 0.85206 0.87852 0.25560 1.00000
  Si16 Si 0.37988 0.87818 0.03836 1.00000

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