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MnSi

Alexandria ALEX

Alex-ID: agm005456988 · Space group: Cm (#8)

Basic Information

Formula
MnSi
Alex-ID
agm005456988
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
70.46
ų
Cell a
4.4877
Å
Cell b
4.4877
Å
Cell c
5.8191
Å
α angle
75.64
°
β angle
75.64
°
γ angle
38.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSi
Mn
3.00 · 50.0%
Si
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-0.3252
eV/atom
Corrected total energy
-45.7289
eV
Raw total energy
-45.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0807
eV
DOS at Fermi level
3.4377
Total magnetisation
3.1898
μB

Additional Information

Prototype ID

AB_1680_spg8

Decomposition

MnSi

Computed at

2023-03-21 23:09:10.034698

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: agm005456988).

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 agm005456988
data_agm005456988
_cell_length_a     4.48768
_cell_length_b     4.48768
_cell_length_c     5.81909
_cell_angle_alpha  75.63893
_cell_angle_beta   75.63893
_cell_angle_gamma  38.54678
_cell_volume       70.46261
_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 0.96050 0.96050 0.99367 1.00000
  Mn2 Mn 0.68842 0.68842 0.69522 1.00000
  Mn3 Mn 0.61681 0.61681 0.25554 1.00000
  Si1 Si 0.31961 0.31961 0.36118 1.00000
  Si2 Si 0.99194 0.99194 0.57156 1.00000
  Si3 Si 0.25605 0.25605 0.95616 1.00000
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