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Sm4MnSn3O14

Alexandria ALEX

Alex-ID: agm020903526 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm4MnSn3O14
Alex-ID
agm020903526
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
291.50
ų
Cell a
7.4522
Å
Cell b
7.4522
Å
Cell c
7.4522
Å
α angle
59.83
°
β angle
59.83
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4MnSn3O14
Sm
4.00 · 18.2%
Mn
1.00 · 4.5%
Sn
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-2.9499
eV/atom
Corrected total energy
-174.3849
eV
Raw total energy
-162.8720
eV

Electronic Structure

Indirect band gap
1.9169
eV
Direct band gap
2.0015
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0217
μB

Additional Information

Prototype ID

AB3C4D14_27_spg166

Decomposition

SmO2 Sm2Sn2O7 SmMn2O5

Computed at

2025-02-07 13:38:08

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: agm020903526).

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 agm020903526
data_agm020903526
_cell_length_a     7.45217
_cell_length_b     7.45217
_cell_length_c     7.45217
_cell_angle_alpha  59.82896
_cell_angle_beta   59.82896
_cell_angle_gamma  59.82896
_cell_volume       291.50324
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.92160 0.92160 0.31955 1.00000
  O2 O 0.92160 0.31955 0.92160 1.00000
  O3 O 0.31955 0.92160 0.92160 1.00000
  O4 O 0.33918 0.33918 0.91638 1.00000
  O5 O 0.33918 0.91638 0.33918 1.00000
  O6 O 0.91638 0.33918 0.33918 1.00000
  O7 O 0.07840 0.07840 0.68045 1.00000
  O8 O 0.07840 0.68045 0.07840 1.00000
  O9 O 0.68045 0.07840 0.07840 1.00000
  O10 O 0.66082 0.66082 0.08362 1.00000
  O11 O 0.66082 0.08362 0.66082 1.00000
  O12 O 0.08362 0.66082 0.66082 1.00000
  O13 O 0.62526 0.62526 0.62526 1.00000
  O14 O 0.37474 0.37474 0.37474 1.00000
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