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Sm2Y(TlTe2)3

Alexandria ALEX

Alex-ID: agm004601062 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y(TlTe2)3
Alex-ID
agm004601062
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.78
ų
Cell a
7.7970
Å
Cell b
7.7970
Å
Cell c
8.5848
Å
α angle
98.71
°
β angle
98.71
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y(TlTe2)3
Sm
2.00 · 16.7%
Y
1.00 · 8.3%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0688
eV/atom
Corrected total energy
-54.6846
eV
Raw total energy
-54.6846
eV

Electronic Structure

Indirect band gap
0.6542
eV
Direct band gap
1.3122
eV
DOS at Fermi level
-0.0741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

SmTlTe2 YTlTe2

Computed at

2022-06-30 23:30:54.055233

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: agm004601062).

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 agm004601062
data_agm004601062
_cell_length_a     7.79698
_cell_length_b     7.79698
_cell_length_c     8.58477
_cell_angle_alpha  98.70991
_cell_angle_beta   98.70991
_cell_angle_gamma  119.99295
_cell_volume       430.78009
_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 0.33357 0.66643 0.00000 1.00000
  Sm2 Sm 0.66643 0.33357 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.16819 0.83181 0.50000 1.00000
  Tl2 Tl 0.83181 0.16819 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.92804 0.59904 0.78394 1.00000
  Te2 Te 0.74370 0.74370 0.21744 1.00000
  Te3 Te 0.07196 0.40096 0.21606 1.00000
  Te4 Te 0.59904 0.92804 0.78394 1.00000
  Te5 Te 0.25630 0.25630 0.78256 1.00000
  Te6 Te 0.40096 0.07196 0.21606 1.00000
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