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MgSiB2

Alexandria ALEX

Alex-ID: agm002076996 · Space group: Cm (#8)

Basic Information

Formula
MgSiB2
Alex-ID
agm002076996
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
197.27
ų
Cell a
6.0604
Å
Cell b
4.5141
Å
Cell c
8.9780
Å
α angle
90.00
°
β angle
126.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSiB2
Si
4.00 · 25.0%
B
8.00 · 50.0%
Mg
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2908
eV/atom
Formation energy
0.1693
eV/atom
Corrected total energy
-78.7808
eV
Raw total energy
-78.7808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2835
eV
DOS at Fermi level
3.3738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3285_spg8

Decomposition

Mg(SiB6)2 Mg2Si Si

Computed at

2021-09-25 23:39:31

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: agm002076996).

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 agm002076996
data_agm002076996
_cell_length_a     6.06037
_cell_length_b     4.51411
_cell_length_c     8.97798
_cell_angle_alpha  90.00000
_cell_angle_beta   126.56355
_cell_angle_gamma  90.00000
_cell_volume       197.27466
_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
  Si1 Si 0.56867 0.00000 0.48510 1.00000
  Si2 Si 0.56867 0.50000 0.98510 1.00000
  Si3 Si 0.35432 0.00000 0.79220 1.00000
  Si4 Si 0.35432 0.50000 0.29220 1.00000
  B1 B 0.90981 0.32656 0.44047 1.00000
  B2 B 0.90981 0.67344 0.44047 1.00000
  B3 B 0.90981 0.82656 0.94047 1.00000
  B4 B 0.90981 0.17344 0.94047 1.00000
  B5 B 0.96390 0.00000 0.54038 1.00000
  B6 B 0.96390 0.50000 0.04038 1.00000
  B7 B 0.63764 0.00000 0.73418 1.00000
  B8 B 0.63764 0.50000 0.23418 1.00000
  Mg1 Mg 0.97424 0.00000 0.23856 1.00000
  Mg2 Mg 0.97424 0.50000 0.73856 1.00000
  Mg3 Mg 0.38838 0.00000 0.11138 1.00000
  Mg4 Mg 0.38838 0.50000 0.61138 1.00000
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