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Sm2Mg3Sn4

Alexandria ALEX

Alex-ID: agm005661386 · Space group: Cmce (#64)

Basic Information

Formula
Sm2Mg3Sn4
Alex-ID
agm005661386
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
460.21
ų
Cell a
6.4474
Å
Cell b
8.5936
Å
Cell c
8.9097
Å
α angle
90.00
°
β angle
111.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Mg3Sn4
Sm
4.00 · 22.2%
Mg
6.00 · 33.3%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.4451
eV/atom
Corrected total energy
-68.4956
eV
Raw total energy
-68.4956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
8.0729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

SmMgSn2 SmMgSn Mg2Sn

Computed at

2023-06-27 10:22:48.260356

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: agm005661386).

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 agm005661386
data_agm005661386
_cell_length_a     6.44735
_cell_length_b     8.59358
_cell_length_c     8.90973
_cell_angle_alpha  90.00000
_cell_angle_beta   111.21170
_cell_angle_gamma  90.00000
_cell_volume       460.20639
_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 0.11382 0.58416 0.22765 1.00000
  Sm2 Sm 0.88618 0.41584 0.77235 1.00000
  Sm3 Sm 0.38618 0.08416 0.77235 1.00000
  Sm4 Sm 0.61382 0.91584 0.22765 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.53474 0.75000 0.56949 1.00000
  Mg4 Mg 0.96526 0.25000 0.43051 1.00000
  Mg5 Mg 0.46526 0.25000 0.43051 1.00000
  Mg6 Mg 0.03474 0.75000 0.56949 1.00000
  Sn1 Sn 0.70573 0.75000 0.91146 1.00000
  Sn2 Sn 0.79427 0.25000 0.08854 1.00000
  Sn3 Sn 0.29427 0.25000 0.08854 1.00000
  Sn4 Sn 0.20573 0.75000 0.91146 1.00000
  Sn5 Sn 0.18391 0.95083 0.36781 1.00000
  Sn6 Sn 0.81609 0.04917 0.63219 1.00000
  Sn7 Sn 0.31609 0.45083 0.63219 1.00000
  Sn8 Sn 0.68391 0.54917 0.36781 1.00000
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