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Sm4TeSe5

Alexandria ALEX

Alex-ID: agm003654005 · Space group: C2/m (#12)

Basic Information

Formula
Sm4TeSe5
Alex-ID
agm003654005
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.70
ų
Cell a
4.2631
Å
Cell b
8.7623
Å
Cell c
9.4522
Å
α angle
107.23
°
β angle
103.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4TeSe5
Sm
4.00 · 40.0%
Te
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-1.7229
eV/atom
Corrected total energy
-56.7180
eV
Raw total energy
-56.7180
eV

Electronic Structure

Indirect band gap
0.2219
eV
Direct band gap
0.2259
eV
DOS at Fermi level
0.1462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_185_spg12

Decomposition

Sm2Te3 Sm2Se3

Computed at

2022-04-08 02:23:00.489401

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: agm003654005).

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 agm003654005
data_agm003654005
_cell_length_a     4.26307
_cell_length_b     8.76229
_cell_length_c     9.45221
_cell_angle_alpha  107.22973
_cell_angle_beta   103.03266
_cell_angle_gamma  90.00000
_cell_volume       327.70169
_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 0.31387 0.86988 0.62775 1.00000
  Sm2 Sm 0.99370 0.72597 0.98741 1.00000
  Sm3 Sm 0.68613 0.13012 0.37225 1.00000
  Sm4 Sm 0.00630 0.27403 0.01259 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.83493 0.66635 0.66986 1.00000
  Se2 Se 0.84032 0.12204 0.68063 1.00000
  Se3 Se 0.15968 0.87796 0.31937 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
  Se5 Se 0.16507 0.33365 0.33014 1.00000
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