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Tl3In3Ge

Alexandria ALEX

Alex-ID: agm005962971 · Space group: C2/m (#12)

Basic Information

Formula
Tl3In3Ge
Alex-ID
agm005962971
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.39
ų
Cell a
6.0948
Å
Cell b
6.0948
Å
Cell c
12.0031
Å
α angle
95.77
°
β angle
95.77
°
γ angle
113.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In3Ge
Tl
6.00 · 42.9%
In
6.00 · 42.9%
Ge
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
0.0826
eV/atom
Corrected total energy
-38.8937
eV
Raw total energy
-38.8937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
5.3846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_757_spg12

Decomposition

Tl6In In Ge

Computed at

2023-08-05 08:27:52.328088

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: agm005962971).

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 agm005962971
data_agm005962971
_cell_length_a     6.09476
_cell_length_b     6.09476
_cell_length_c     12.00309
_cell_angle_alpha  95.77275
_cell_angle_beta   95.77275
_cell_angle_gamma  113.67079
_cell_volume       401.39334
_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 0.47124 0.47124 0.62897 1.00000
  Tl2 Tl 0.16612 0.83388 0.50000 1.00000
  Tl3 Tl 0.83388 0.16612 0.50000 1.00000
  Tl4 Tl 0.30466 0.69534 1.00000 1.00000
  Tl5 Tl 0.69534 0.30466 0.00000 1.00000
  Tl6 Tl 0.52876 0.52876 0.37103 1.00000
  In1 In 0.17845 0.17845 0.81512 1.00000
  In2 In 0.41026 0.98697 0.25403 1.00000
  In3 In 0.98697 0.41026 0.25403 1.00000
  In4 In 0.58974 0.01303 0.74597 1.00000
  In5 In 0.01303 0.58974 0.74597 1.00000
  In6 In 0.82155 0.82155 0.18488 1.00000
  Ge1 Ge 0.17891 0.17891 0.07479 1.00000
  Ge2 Ge 0.82109 0.82109 0.92521 1.00000
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