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SmMnSi2

Alexandria ALEX

Alex-ID: agm002240355 · Space group: P2_1/m (#11)

Basic Information

Formula
SmMnSi2
Alex-ID
agm002240355
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
139.48
ų
Cell a
3.8379
Å
Cell b
4.4766
Å
Cell c
8.2517
Å
α angle
100.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMnSi2
Si
4.00 · 50.0%
Mn
2.00 · 25.0%
Sm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.6049
eV/atom
Corrected total energy
-54.3172
eV
Raw total energy
-54.3172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.6190
Total magnetisation
2.3110
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

MnSi SmSi

Computed at

2018-07-05 10:33:40

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: agm002240355).

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 agm002240355
data_agm002240355
_cell_length_a     3.83793
_cell_length_b     4.47663
_cell_length_c     8.25175
_cell_angle_alpha  100.32136
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.47901
_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
  Si1 Si 0.25000 0.84507 0.52096 1.00000
  Si2 Si 0.75000 0.15493 0.47904 1.00000
  Si3 Si 0.75000 0.53494 0.09380 1.00000
  Si4 Si 0.25000 0.46506 0.90620 1.00000
  Mn1 Mn 0.75000 0.61260 0.38898 1.00000
  Mn2 Mn 0.25000 0.38740 0.61102 1.00000
  Sm1 Sm 0.25000 0.07153 0.19956 1.00000
  Sm2 Sm 0.75000 0.92847 0.80044 1.00000
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