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SmMnSn3

Alexandria ALEX

Alex-ID: agm002290243 · Space group: I4mm (#107)

Basic Information

Formula
SmMnSn3
Alex-ID
agm002290243
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
124.02
ų
Cell a
4.7903
Å
Cell b
4.7903
Å
Cell c
6.3674
Å
α angle
111.95
°
β angle
111.95
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMnSn3
Mn
1.00 · 20.0%
Sn
3.00 · 60.0%
Sm
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
-0.1936
eV/atom
Corrected total energy
-26.8694
eV
Raw total energy
-26.8694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
2.6328
Total magnetisation
1.6327
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

MnSn Sm3Sn7 Mn

Computed at

2018-12-22 16:38:56

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: agm002290243).

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 agm002290243
data_agm002290243
_cell_length_a     4.79031
_cell_length_b     4.79032
_cell_length_c     6.36744
_cell_angle_alpha  111.94911
_cell_angle_beta   111.94909
_cell_angle_gamma  90.01929
_cell_volume       124.02346
_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 0.01532 0.01532 0.02958 1.00000
  Sn1 Sn 0.59215 0.09235 0.18412 1.00000
  Sn2 Sn 0.78523 0.78523 0.57128 1.00000
  Sn3 Sn 0.09235 0.59215 0.18412 1.00000
  Sm1 Sm 0.32285 0.32285 0.64670 1.00000
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