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Sm6TlTe5

Alexandria ALEX

Alex-ID: agm003676938 · Space group: C2/m (#12)

Basic Information

Formula
Sm6TlTe5
Alex-ID
agm003676938
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.09
ų
Cell a
7.7205
Å
Cell b
7.7351
Å
Cell c
7.7129
Å
α angle
59.90
°
β angle
80.46
°
γ angle
70.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6TlTe5
Sm
6.00 · 50.0%
Tl
1.00 · 8.3%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.2400
eV/atom
Corrected total energy
-61.2959
eV
Raw total energy
-61.2959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Sm4TlTe3 SmTe

Computed at

2022-04-10 04:09:31.200879

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: agm003676938).

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 agm003676938
data_agm003676938
_cell_length_a     7.72045
_cell_length_b     7.73509
_cell_length_c     7.71289
_cell_angle_alpha  59.90476
_cell_angle_beta   80.45562
_cell_angle_gamma  70.69046
_cell_volume       376.09135
_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 0.75488 0.08100 0.32713 1.00000
  Sm2 Sm 0.24512 0.59187 0.32713 1.00000
  Sm3 Sm 0.24660 0.24399 1.00000 1.00000
  Sm4 Sm 0.75340 0.75601 0.00000 1.00000
  Sm5 Sm 0.75488 0.40813 0.67287 1.00000
  Sm6 Sm 0.24512 0.91900 0.67287 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.16938 0.66125 1.00000
  Te2 Te 1.00000 0.33401 0.33199 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.66599 0.66801 1.00000
  Te5 Te 0.50000 0.83062 0.33875 1.00000
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