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Sm4TlTe3

Alexandria ALEX

Alex-ID: agm006019609 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm4TlTe3
Alex-ID
agm006019609
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
250.42
ų
Cell a
6.3056
Å
Cell b
6.3056
Å
Cell c
7.7178
Å
α angle
114.13
°
β angle
114.13
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4TlTe3
Tl
1.00 · 12.5%
Te
3.00 · 37.5%
Sm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1717
eV/atom
Corrected total energy
-40.0589
eV
Raw total energy
-40.0589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_401_spg121

Decomposition

Sm4TlTe3

Computed at

2023-10-20 03:33:40

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: agm006019609).

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 agm006019609
data_agm006019609
_cell_length_a     6.30563
_cell_length_b     6.30563
_cell_length_c     7.71780
_cell_angle_alpha  114.13157
_cell_angle_beta   114.13150
_cell_angle_gamma  89.96183
_cell_volume       250.41838
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.49999 1.00000
  Te3 Te 0.25000 0.75000 0.50000 1.00000
  Sm1 Sm 1.00000 0.50000 1.00000 1.00000
  Sm2 Sm 0.50000 1.00000 1.00000 1.00000
  Sm3 Sm 0.24748 0.24748 0.49496 1.00000
  Sm4 Sm 0.75252 0.75252 0.50505 1.00000
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