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SmMgSn

Alexandria ALEX

Alex-ID: agm070576293 · Space group: I4/mmm (#139)

Basic Information

Formula
SmMgSn
Alex-ID
agm070576293
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.60
ų
Cell a
8.6458
Å
Cell b
8.6458
Å
Cell c
8.6458
Å
α angle
150.06
°
β angle
150.06
°
γ angle
42.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMgSn
Sm
2.00 · 33.3%
Mg
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6046
eV/atom
Corrected total energy
-24.2698
eV
Raw total energy
-24.2698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
3.0436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

SmMgSn

Computed at

2024-07-21 21:37:25.512732

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: agm070576293).

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 agm070576293
data_agm070576293
_cell_length_a     8.64581
_cell_length_b     8.64581
_cell_length_c     8.64581
_cell_angle_alpha  150.05663
_cell_angle_beta   150.05663
_cell_angle_gamma  42.85828
_cell_volume       160.60337
_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 0.33433 0.33433 0.00000 1.00000
  Sm2 Sm 0.66567 0.66567 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.13456 0.13456 0.00000 1.00000
  Sn2 Sn 0.86544 0.86544 0.00000 1.00000
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