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Mn7Si2

Alexandria ALEX

Alex-ID: agm007804805 · Space group: P-31m (#162)

Basic Information

Formula
Mn7Si2
Alex-ID
agm007804805
Elements
2
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
100.00
ų
Cell a
4.3931
Å
Cell b
4.3931
Å
Cell c
5.9833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7Si2
Mn
7.00 · 77.8%
Si
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-0.1060
eV/atom
Corrected total energy
-75.9871
eV
Raw total energy
-75.9871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0600
Total magnetisation
2.8645
μB

Additional Information

Prototype ID

A2B7_2_spg162

Decomposition

Mn3Si Mn

Computed at

2024-06-01 16:08:53.795817

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: agm007804805).

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 agm007804805
data_agm007804805
_cell_length_a     4.39307
_cell_length_b     4.39307
_cell_length_c     5.98329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       100.00162
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.66959 0.00000 0.34257 1.00000
  Mn3 Mn 0.00000 0.66959 0.34257 1.00000
  Mn4 Mn 0.33041 0.33041 0.34257 1.00000
  Mn5 Mn 0.00000 0.33041 0.65743 1.00000
  Mn6 Mn 0.33041 0.00000 0.65743 1.00000
  Mn7 Mn 0.66959 0.66959 0.65743 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
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