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TlInSb

Alexandria ALEX

Alex-ID: agm005628014 · Space group: C2/m (#12)

Basic Information

Formula
TlInSb
Alex-ID
agm005628014
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.03
ų
Cell a
5.4601
Å
Cell b
5.4602
Å
Cell c
8.7187
Å
α angle
75.31
°
β angle
75.31
°
γ angle
51.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlInSb
Tl
2.00 · 33.3%
In
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
0.0125
eV/atom
Corrected total energy
-18.4414
eV
Raw total energy
-18.4414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1001
eV
DOS at Fermi level
2.3764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7870_spg166

Decomposition

InSb Tl

Computed at

2023-06-17 17:52:33.036183

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: agm005628014).

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 agm005628014
data_agm005628014
_cell_length_a     5.46010
_cell_length_b     5.46016
_cell_length_c     8.71867
_cell_angle_alpha  75.30596
_cell_angle_beta   75.30589
_cell_angle_gamma  51.06378
_cell_volume       194.03241
_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 0.62515 0.62515 0.09599 1.00000
  Tl2 Tl 0.37485 0.37485 0.90401 1.00000
  In1 In 0.18784 0.18785 0.36854 1.00000
  In2 In 0.81216 0.81215 0.63146 1.00000
  Sb1 Sb 0.10419 0.10420 0.72679 1.00000
  Sb2 Sb 0.89581 0.89580 0.27321 1.00000
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