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SmMn3Si2

Alexandria ALEX

Alex-ID: agm005807035 · Space group: C2/m (#12)

Basic Information

Formula
SmMn3Si2
Alex-ID
agm005807035
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.96
ų
Cell a
3.9045
Å
Cell b
7.5164
Å
Cell c
7.1990
Å
α angle
114.05
°
β angle
90.00
°
γ angle
105.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMn3Si2
Sm
2.00 · 16.7%
Mn
6.00 · 50.0%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.4411
eV/atom
Corrected total energy
-91.4495
eV
Raw total energy
-91.4495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.6809
Total magnetisation
4.5283
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Sm(Mn2Si)2 Sm(MnSi)2

Computed at

2023-08-24 22:37:49.370125

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: agm005807035).

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 agm005807035
data_agm005807035
_cell_length_a     3.90451
_cell_length_b     7.51638
_cell_length_c     7.19901
_cell_angle_alpha  114.05056
_cell_angle_beta   90.00000
_cell_angle_gamma  105.05425
_cell_volume       184.96470
_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 0.85358 0.70715 0.93750 1.00000
  Sm2 Sm 0.14642 0.29285 0.06250 1.00000
  Mn1 Mn 0.30960 0.61920 0.53226 1.00000
  Mn2 Mn 0.95915 0.91831 0.61080 1.00000
  Mn3 Mn 0.58237 0.16474 0.62853 1.00000
  Mn4 Mn 0.41763 0.83526 0.37147 1.00000
  Mn5 Mn 0.04085 0.08169 0.38920 1.00000
  Mn6 Mn 0.69040 0.38080 0.46774 1.00000
  Si1 Si 0.47855 0.95710 0.81171 1.00000
  Si2 Si 0.52145 0.04290 0.18829 1.00000
  Si3 Si 0.80740 0.61479 0.30991 1.00000
  Si4 Si 0.19260 0.38521 0.69009 1.00000
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