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Sm2Mn4Si3Ge

Alexandria ALEX

Alex-ID: agm034765516 · Space group: P4mm (#99)

Basic Information

Formula
Sm2Mn4Si3Ge
Alex-ID
agm034765516
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
164.30
ų
Cell a
3.9470
Å
Cell b
3.9470
Å
Cell c
10.5467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Mn4Si3Ge
Sm
2.00 · 20.0%
Mn
4.00 · 40.0%
Si
3.00 · 30.0%
Ge
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.5634
eV/atom
Corrected total energy
-72.6461
eV
Raw total energy
-72.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4245
Total magnetisation
7.3480
μB

Additional Information

Prototype ID

AB2C3D4_66_spg1

Decomposition

Sm(MnSi)2 Mn3Si MnSi SmGe

Computed at

2024-10-26 03:25:11.023419

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: agm034765516).

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 agm034765516
data_agm034765516
_cell_length_a     3.94696
_cell_length_b     3.94696
_cell_length_c     10.54671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.30145
_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 0.99563 1.00000
  Sm2 Sm 0.50000 0.50000 0.50188 1.00000
  Mn1 Mn 0.00000 0.50000 0.25535 1.00000
  Mn2 Mn 0.50000 0.00000 0.74856 1.00000
  Mn3 Mn 0.50000 0.00000 0.25535 1.00000
  Mn4 Mn 0.00000 0.50000 0.74856 1.00000
  Si1 Si 0.00000 0.00000 0.62318 1.00000
  Si2 Si 0.00000 0.00000 0.38060 1.00000
  Si3 Si 0.50000 0.50000 0.87146 1.00000
  Ge1 Ge 0.50000 0.50000 0.11941 1.00000
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