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Sm4SnSe2

Alexandria ALEX

Alex-ID: agm003453066 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sm4SnSe2
Alex-ID
agm003453066
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
413.21
ų
Cell a
8.1229
Å
Cell b
8.1229
Å
Cell c
8.1342
Å
α angle
108.71
°
β angle
108.73
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4SnSe2
Sm
8.00 · 57.1%
Sn
2.00 · 14.3%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-1.2123
eV/atom
Corrected total energy
-76.7288
eV
Raw total energy
-76.7288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
10.9508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Sm10Sn6Se Sm SmSe

Computed at

2022-03-01 03:18:20.876742

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: agm003453066).

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 agm003453066
data_agm003453066
_cell_length_a     8.12291
_cell_length_b     8.12291
_cell_length_c     8.13421
_cell_angle_alpha  108.71393
_cell_angle_beta   108.73330
_cell_angle_gamma  110.92537
_cell_volume       413.21396
_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 0.93088 0.24716 0.31687 1.00000
  Sm2 Sm 0.31916 0.50284 0.18310 1.00000
  Sm3 Sm 0.93029 0.61400 0.68313 1.00000
  Sm4 Sm 0.75159 0.06792 0.68248 1.00000
  Sm5 Sm 0.38544 0.06912 0.31752 1.00000
  Sm6 Sm 0.31975 0.13606 0.81690 1.00000
  Sm7 Sm 0.49838 0.68205 0.81753 1.00000
  Sm8 Sm 0.86451 0.68084 0.18247 1.00000
  Sn1 Sn 0.24949 0.74948 0.50000 1.00000
  Sn2 Sn 0.00055 0.00056 0.99999 1.00000
  Se1 Se 0.62499 0.37500 0.74999 1.00000
  Se2 Se 0.62500 0.87500 0.25001 1.00000
  Se3 Se 0.62497 0.37500 0.25000 1.00000
  Se4 Se 0.12501 0.37497 0.75000 1.00000
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