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Sm2SbTe2

Alexandria ALEX

Alex-ID: agm003398511 · Space group: C2/m (#12)

Basic Information

Formula
Sm2SbTe2
Alex-ID
agm003398511
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.95
ų
Cell a
4.8086
Å
Cell b
4.8086
Å
Cell c
7.6507
Å
α angle
79.64
°
β angle
79.64
°
γ angle
75.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2SbTe2
Sm
2.00 · 40.0%
Sb
1.00 · 20.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4282
eV/atom
Formation energy
-0.8717
eV/atom
Corrected total energy
-24.2111
eV
Raw total energy
-24.2110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1661
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_65_spg12

Decomposition

Sm6Sb5Te SmSbTe Sm2Te3

Computed at

2022-02-11 20:38:05.471585

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: agm003398511).

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 agm003398511
data_agm003398511
_cell_length_a     4.80864
_cell_length_b     4.80864
_cell_length_c     7.65067
_cell_angle_alpha  79.63955
_cell_angle_beta   79.63955
_cell_angle_gamma  75.73735
_cell_volume       166.94546
_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 0.31109 0.31109 0.21549 1.00000
  Sm2 Sm 0.68891 0.68891 0.78451 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.25176 0.74824 0.50000 1.00000
  Te2 Te 0.74824 0.25176 0.50000 1.00000
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