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Sm4SnTe2As

Alexandria ALEX

Alex-ID: agm004820106 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sm4SnTe2As
Alex-ID
agm004820106
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
242.39
ų
Cell a
4.3895
Å
Cell b
7.6783
Å
Cell c
7.6165
Å
α angle
70.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4SnTe2As
Sm
4.00 · 50.0%
Sn
1.00 · 12.5%
Te
2.00 · 25.0%
As
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.3123
eV/atom
Corrected total energy
-44.3283
eV
Raw total energy
-44.3283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sm3SnTe2 Sm2TeAs SmSn

Computed at

2022-07-13 09:07:23.081316

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: agm004820106).

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 agm004820106
data_agm004820106
_cell_length_a     4.38954
_cell_length_b     7.67828
_cell_length_c     7.61648
_cell_angle_alpha  70.77748
_cell_angle_beta   89.99983
_cell_angle_gamma  89.99980
_cell_volume       242.39499
_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 0.00000 0.73389 0.74838 1.00000
  Sm2 Sm 1.00000 0.26611 0.25162 1.00000
  Sm3 Sm 0.50000 0.72666 0.26448 1.00000
  Sm4 Sm 0.50000 0.27334 0.73552 1.00000
  Sn1 Sn 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.00000 0.00000 1.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
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