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Mn2Si

Alexandria ALEX

Alex-ID: agm005459746 · Space group: Cm (#8)

Basic Information

Formula
Mn2Si
Alex-ID
agm005459746
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
68.75
ų
Cell a
4.5941
Å
Cell b
4.5941
Å
Cell c
5.9527
Å
α angle
78.85
°
β angle
78.85
°
γ angle
33.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Si
Mn
4.00 · 66.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-0.2201
eV/atom
Corrected total energy
-48.8450
eV
Raw total energy
-48.8450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.5954
Total magnetisation
2.0016
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Mn3Si MnSi

Computed at

2023-03-21 23:12:58.554232

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: agm005459746).

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 agm005459746
data_agm005459746
_cell_length_a     4.59407
_cell_length_b     4.59407
_cell_length_c     5.95272
_cell_angle_alpha  78.84642
_cell_angle_beta   78.84642
_cell_angle_gamma  33.97005
_cell_volume       68.74885
_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 0.98132 0.98132 0.99176 1.00000
  Mn2 Mn 0.32405 0.32405 0.35012 1.00000
  Mn3 Mn 0.68731 0.68731 0.67246 1.00000
  Mn4 Mn 0.60610 0.60610 0.26855 1.00000
  Si1 Si 0.97453 0.97453 0.57895 1.00000
  Si2 Si 0.26003 0.26003 0.97150 1.00000
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