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Sm(Mn2Si)2

Alexandria ALEX

Alex-ID: agm024150562 · Space group: R-3m (#166)

Basic Information

Formula
Sm(Mn2Si)2
Alex-ID
agm024150562
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.95
ų
Cell a
7.8954
Å
Cell b
7.8954
Å
Cell c
7.8954
Å
α angle
29.25
°
β angle
29.25
°
γ angle
29.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Mn2Si)2
Sm
1.00 · 14.3%
Mn
4.00 · 57.1%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.4319
eV/atom
Corrected total energy
-55.2712
eV
Raw total energy
-55.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
4.1333
Total magnetisation
2.4432
μB

Additional Information

Prototype ID

AB2C4_113_spg166

Decomposition

Sm(Mn2Si)2

Computed at

2025-04-19 04:58:48

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: agm024150562).

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 agm024150562
data_agm024150562
_cell_length_a     7.89539
_cell_length_b     7.89539
_cell_length_c     7.89539
_cell_angle_alpha  29.24670
_cell_angle_beta   29.24670
_cell_angle_gamma  29.24670
_cell_volume       103.94983
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.85953 0.85953 0.85953 1.00000
  Mn2 Mn 0.14047 0.14047 0.14047 1.00000
  Mn3 Mn 0.44702 0.44702 0.44702 1.00000
  Mn4 Mn 0.55298 0.55298 0.55298 1.00000
  Si1 Si 0.24819 0.24819 0.24819 1.00000
  Si2 Si 0.75181 0.75181 0.75181 1.00000
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