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Sm6Tl2Te

Alexandria ALEX

Alex-ID: agm003501348 · Space group: P-62m (#189)

Basic Information

Formula
Sm6Tl2Te
Alex-ID
agm003501348
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
275.92
ų
Cell a
4.1477
Å
Cell b
8.7642
Å
Cell c
8.7644
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tl2Te
Sm
6.00 · 66.7%
Tl
2.00 · 22.2%
Te
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.4672
eV/atom
Corrected total energy
-40.4201
eV
Raw total energy
-40.4201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.8419
Total magnetisation
-0.0053
μB

Additional Information

Prototype ID

AB2C6_1528_spg189

Decomposition

Sm4TlTe3 Sm5Tl3 Sm

Computed at

2022-03-11 01:25:13.522566

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: agm003501348).

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 agm003501348
data_agm003501348
_cell_length_a     4.14767
_cell_length_b     8.76423
_cell_length_c     8.76443
_cell_angle_alpha  119.99921
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.91525
_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 0.50000 0.60591 1.00000 1.00000
  Sm2 Sm 0.50000 0.39416 0.39417 1.00000
  Sm3 Sm 0.50000 0.99999 0.60583 1.00000
  Sm4 Sm 0.00000 0.27489 1.00000 1.00000
  Sm5 Sm 0.00000 0.72508 0.72503 1.00000
  Sm6 Sm 0.00000 0.00005 0.27497 1.00000
  Tl1 Tl 0.00000 0.33333 0.66671 1.00000
  Tl2 Tl 0.00000 0.66662 0.33329 1.00000
  Te1 Te 0.50000 0.99999 0.00000 1.00000
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