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Tl(In2Ge)2

Alexandria ALEX

Alex-ID: agm096767604 · Space group: P1 (#1)

Basic Information

Formula
Tl(In2Ge)2
Alex-ID
agm096767604
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
196.14
ų
Cell a
4.3312
Å
Cell b
5.7383
Å
Cell c
7.9192
Å
α angle
88.55
°
β angle
85.72
°
γ angle
88.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(In2Ge)2
Tl
1.00 · 14.3%
In
4.00 · 57.1%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
0.1580
eV/atom
Corrected total energy
-21.5739
eV
Raw total energy
-21.5739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6202_spg10

Decomposition

Tl6In In Ge

Computed at

2025-04-10 19:02:45

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: agm096767604).

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 agm096767604
data_agm096767604
_cell_length_a     4.33125
_cell_length_b     5.73826
_cell_length_c     7.91917
_cell_angle_alpha  88.54523
_cell_angle_beta   85.72103
_cell_angle_gamma  88.38808
_cell_volume       196.14182
_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 0.07783 0.48213 0.90842 1.00000
  In1 In 0.54986 0.91843 0.85504 1.00000
  In2 In 0.97321 0.68313 0.35311 1.00000
  In3 In 0.93609 0.23857 0.57036 1.00000
  In4 In 0.50024 0.27156 0.23024 1.00000
  Ge1 Ge 0.01581 0.98498 0.07046 1.00000
  Ge2 Ge 0.44696 0.92120 0.51236 1.00000
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