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Tl3InSb2

Alexandria ALEX

Alex-ID: agm005692922 · Space group: C2/m (#12)

Basic Information

Formula
Tl3InSb2
Alex-ID
agm005692922
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.00
ų
Cell a
4.7005
Å
Cell b
9.1864
Å
Cell c
10.4393
Å
α angle
71.91
°
β angle
76.99
°
γ angle
75.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3InSb2
Tl
6.00 · 50.0%
In
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.0077
eV/atom
Corrected total energy
-36.3189
eV
Raw total energy
-36.3189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2872
eV
DOS at Fermi level
3.0175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_914_spg12

Decomposition

Tl5Sb InSb Tl2Sb

Computed at

2023-08-18 23:33:02.571423

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: agm005692922).

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 agm005692922
data_agm005692922
_cell_length_a     4.70049
_cell_length_b     9.18636
_cell_length_c     10.43930
_cell_angle_alpha  71.91437
_cell_angle_beta   76.98923
_cell_angle_gamma  75.17661
_cell_volume       409.00026
_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 0.05334 0.11793 0.77539 1.00000
  Tl2 Tl 0.94666 0.88207 0.22461 1.00000
  Tl3 Tl 0.61887 0.78676 0.97550 1.00000
  Tl4 Tl 0.38113 0.21324 0.02450 1.00000
  Tl5 Tl 0.76468 0.83429 0.63634 1.00000
  Tl6 Tl 0.23532 0.16571 0.36366 1.00000
  In1 In 0.41316 0.48770 0.68598 1.00000
  In2 In 0.58684 0.51230 0.31402 1.00000
  Sb1 Sb 0.83352 0.46366 0.86930 1.00000
  Sb2 Sb 0.16648 0.53634 0.13070 1.00000
  Sb3 Sb 0.61068 0.22818 0.55047 1.00000
  Sb4 Sb 0.38932 0.77182 0.44953 1.00000
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