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Sm6TlTe3As2

Alexandria ALEX

Alex-ID: agm004613151 · Space group: C2/m (#12)

Basic Information

Formula
Sm6TlTe3As2
Alex-ID
agm004613151
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.91
ų
Cell a
4.3146
Å
Cell b
8.8966
Å
Cell c
9.8251
Å
α angle
103.71
°
β angle
102.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6TlTe3As2
Sm
6.00 · 50.0%
Tl
1.00 · 8.3%
Te
3.00 · 25.0%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-1.2962
eV/atom
Corrected total energy
-64.9862
eV
Raw total energy
-64.9862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm4TlTe3 Sm2TeAs SmTl

Computed at

2022-06-26 07:16:19.710650

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: agm004613151).

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 agm004613151
data_agm004613151
_cell_length_a     4.31459
_cell_length_b     8.89656
_cell_length_c     9.82511
_cell_angle_alpha  103.70999
_cell_angle_beta   102.68375
_cell_angle_gamma  90.00000
_cell_volume       356.91073
_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 0.33332 0.89592 0.66664 1.00000
  Sm2 Sm 0.67368 0.56734 0.34736 1.00000
  Sm3 Sm 0.66668 0.10408 0.33336 1.00000
  Sm4 Sm 0.00736 0.25203 0.01472 1.00000
  Sm5 Sm 0.99264 0.74797 0.98528 1.00000
  Sm6 Sm 0.32632 0.43266 0.65264 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83456 0.16850 0.66912 1.00000
  Te3 Te 0.16544 0.83150 0.33088 1.00000
  As1 As 0.83177 0.66396 0.66354 1.00000
  As2 As 0.16823 0.33604 0.33646 1.00000
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