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Sm4TlTe2

Alexandria ALEX

Alex-ID: agm003454157 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sm4TlTe2
Alex-ID
agm003454157
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
463.79
ų
Cell a
8.4500
Å
Cell b
8.4500
Å
Cell c
8.4439
Å
α angle
108.93
°
β angle
108.93
°
γ angle
110.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4TlTe2
Sm
8.00 · 57.1%
Tl
2.00 · 14.3%
Te
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.8179
eV/atom
Corrected total energy
-66.5382
eV
Raw total energy
-66.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9536
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Sm4TlTe3 Sm5Tl3 Sm

Computed at

2022-02-20 01:41:30.729114

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: agm003454157).

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 agm003454157
data_agm003454157
_cell_length_a     8.45001
_cell_length_b     8.45003
_cell_length_c     8.44394
_cell_angle_alpha  108.92770
_cell_angle_beta   108.93102
_cell_angle_gamma  110.59652
_cell_volume       463.79222
_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 0.94018 0.25071 0.30997 1.00000
  Sm2 Sm 0.30982 0.49930 0.19002 1.00000
  Sm3 Sm 0.94076 0.63023 0.69004 1.00000
  Sm4 Sm 0.74928 0.05982 0.69002 1.00000
  Sm5 Sm 0.36977 0.05925 0.30996 1.00000
  Sm6 Sm 0.30927 0.11977 0.80997 1.00000
  Sm7 Sm 0.50071 0.69019 0.81000 1.00000
  Sm8 Sm 0.88023 0.69074 0.19002 1.00000
  Tl1 Tl 0.25009 0.75009 0.50000 1.00000
  Tl2 Tl 0.99990 0.99990 1.00000 1.00000
  Te1 Te 0.62500 0.37500 0.74999 1.00000
  Te2 Te 0.62501 0.87501 0.25001 1.00000
  Te3 Te 0.62500 0.37501 0.25001 1.00000
  Te4 Te 0.12499 0.37499 0.74999 1.00000
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