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Sm6Tl5Te

Alexandria ALEX

Alex-ID: agm003676937 · Space group: Cmmm (#65)

Basic Information

Formula
Sm6Tl5Te
Alex-ID
agm003676937
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
345.40
ų
Cell a
9.8986
Å
Cell b
5.2329
Å
Cell c
8.2726
Å
α angle
71.56
°
β angle
80.40
°
γ angle
58.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tl5Te
Sm
6.00 · 50.0%
Tl
5.00 · 41.7%
Te
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.4814
eV/atom
Corrected total energy
-49.0907
eV
Raw total energy
-49.0907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Sm4TlTe3 SmTl

Computed at

2022-04-10 04:34:12.485965

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: agm003676937).

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 agm003676937
data_agm003676937
_cell_length_a     9.89863
_cell_length_b     5.23293
_cell_length_c     8.27264
_cell_angle_alpha  71.56192
_cell_angle_beta   80.39944
_cell_angle_gamma  58.17591
_cell_volume       345.40493
_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 0.74849 0.08917 0.32527 1.00000
  Sm2 Sm 0.25151 0.58557 0.32527 1.00000
  Sm3 Sm 0.24585 0.25401 1.00000 1.00000
  Sm4 Sm 0.75415 0.74599 0.00000 1.00000
  Sm5 Sm 0.74849 0.41443 0.67473 1.00000
  Sm6 Sm 0.25151 0.91083 0.67473 1.00000
  Tl1 Tl 0.50000 0.16721 0.66559 1.00000
  Tl2 Tl 0.00000 0.32335 0.35331 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 1.00000 0.67665 0.64669 1.00000
  Tl5 Tl 0.50000 0.83279 0.33441 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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