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MnSi2

Alexandria ALEX

Alex-ID: agm005452379 · Space group: Cm (#8)

Basic Information

Formula
MnSi2
Alex-ID
agm005452379
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
73.17
ų
Cell a
4.4879
Å
Cell b
4.4879
Å
Cell c
6.0028
Å
α angle
79.50
°
β angle
79.50
°
γ angle
38.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSi2
Mn
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3551
eV/atom
Formation energy
-0.0391
eV/atom
Corrected total energy
-40.2657
eV
Raw total energy
-40.2657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1548
eV
DOS at Fermi level
4.3878
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Mn4Si7 Si

Computed at

2023-03-21 22:34:31.726214

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: agm005452379).

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 agm005452379
data_agm005452379
_cell_length_a     4.48793
_cell_length_b     4.48793
_cell_length_c     6.00277
_cell_angle_alpha  79.49757
_cell_angle_beta   79.49757
_cell_angle_gamma  38.07984
_cell_volume       73.16970
_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
  Mn1 Mn 0.99052 0.99052 0.04209 1.00000
  Mn2 Mn 0.68923 0.68923 0.62523 1.00000
  Si1 Si 0.33105 0.33105 0.31571 1.00000
  Si2 Si 0.40131 0.40131 0.74268 1.00000
  Si3 Si 0.04442 0.04442 0.42004 1.00000
  Si4 Si 0.71013 0.71013 0.02092 1.00000
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