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Sm3Tm(InTe2)4

Alexandria ALEX

Alex-ID: agm045320547 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Tm(InTe2)4
Alex-ID
agm045320547
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
557.17
ų
Cell a
8.9068
Å
Cell b
8.9068
Å
Cell c
9.6044
Å
α angle
62.35
°
β angle
117.65
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Tm(InTe2)4
Sm
3.00 · 18.8%
Tm
1.00 · 6.3%
In
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.9661
eV/atom
Corrected total energy
-70.3120
eV
Raw total energy
-70.3119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
0.5701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm2Te3 Tm2Te3 In InTe

Computed at

2025-02-05 10:55:29

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: agm045320547).

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 agm045320547
data_agm045320547
_cell_length_a     8.90680
_cell_length_b     8.90680
_cell_length_c     9.60441
_cell_angle_alpha  62.35353
_cell_angle_beta   117.64647
_cell_angle_gamma  119.99365
_cell_volume       557.16986
_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 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  In4 In 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.73675 0.75244 0.22092 1.00000
  Te2 Te 0.24756 0.26325 0.22092 1.00000
  Te3 Te 0.75812 0.24188 0.77450 1.00000
  Te4 Te 0.73677 0.26323 0.22094 1.00000
  Te5 Te 0.26323 0.73677 0.77906 1.00000
  Te6 Te 0.24188 0.75812 0.22550 1.00000
  Te7 Te 0.75244 0.73675 0.77908 1.00000
  Te8 Te 0.26325 0.24756 0.77908 1.00000
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