Navigation

HEAS Data Platform · Materials Science Database

Sm10(TlTe)3

Alexandria ALEX

Alex-ID: agm005669583 · Space group: P-62m (#189)

Basic Information

Formula
Sm10(TlTe)3
Alex-ID
agm005669583
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
483.15
ų
Cell a
6.5509
Å
Cell b
9.2284
Å
Cell c
9.2284
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm10(TlTe)3
Sm
10.00 · 62.5%
Tl
3.00 · 18.8%
Te
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.6892
eV/atom
Corrected total energy
-74.7867
eV
Raw total energy
-74.7867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.2152
Total magnetisation
0.3636
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Sm4TlTe3 Sm5Tl3 Sm

Computed at

2023-06-19 15:14:17.207066

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: agm005669583).

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 agm005669583
data_agm005669583
_cell_length_a     6.55088
_cell_length_b     9.22842
_cell_length_c     9.22842
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       483.15401
_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 0.24905 0.66667 0.33333 1.00000
  Sm2 Sm 0.24905 0.33333 0.66667 1.00000
  Sm3 Sm 0.75095 0.33333 0.66667 1.00000
  Sm4 Sm 0.75095 0.66667 0.33333 1.00000
  Sm5 Sm 0.50000 0.00000 0.75980 1.00000
  Sm6 Sm 0.50000 0.75980 1.00000 1.00000
  Sm7 Sm 0.50000 0.24020 0.24020 1.00000
  Sm8 Sm 0.00000 1.00000 0.24346 1.00000
  Sm9 Sm 0.00000 0.24346 0.00000 1.00000
  Sm10 Sm 0.00000 0.75654 0.75654 1.00000
  Tl1 Tl 0.50000 1.00000 0.39150 1.00000
  Tl2 Tl 0.50000 0.39150 0.00000 1.00000
  Tl3 Tl 0.50000 0.60850 0.60850 1.00000
  Te1 Te 0.00000 0.00000 0.61349 1.00000
  Te2 Te 0.00000 0.61349 1.00000 1.00000
  Te3 Te 0.00000 0.38651 0.38651 1.00000
Get direct link