Navigation

HEAS Data Platform · Materials Science Database

Sm4SnBiTe2

Alexandria ALEX

Alex-ID: agm030200744 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Sm4SnBiTe2
Alex-ID
agm030200744
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
255.63
ų
Cell a
7.7822
Å
Cell b
7.7822
Å
Cell c
7.7822
Å
α angle
131.93
°
β angle
131.93
°
γ angle
70.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4SnBiTe2
Sm
4.00 · 50.0%
Sn
1.00 · 12.5%
Bi
1.00 · 12.5%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1628
eV/atom
Corrected total energy
-42.3633
eV
Raw total energy
-42.3633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_906_spg1

Decomposition

Sm4SnBiTe2

Computed at

2025-01-16 05:51:49

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: agm030200744).

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 agm030200744
data_agm030200744
_cell_length_a     7.78222
_cell_length_b     7.78222
_cell_length_c     7.78222
_cell_angle_alpha  131.93318
_cell_angle_beta   131.93318
_cell_angle_gamma  70.33458
_cell_volume       255.62709
_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 0.74960 0.74960 0.00000 1.00000
  Sm2 Sm 0.25040 0.25040 0.00000 1.00000
  Sm3 Sm 0.49496 0.99496 0.50000 1.00000
  Sm4 Sm 0.00504 0.50504 0.50000 1.00000
  Sn1 Sn 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
Get direct link