Tl5(In4Ga)3

Alexandria ALEX

Alex-ID: agm001256643 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Tl5(In4Ga)3

Alex-ID

agm001256643

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

2,585.63

Å³

Cell a

14.9760

Cell b

14.9760

Cell c

14.9760

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl5(In4Ga)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.2081

eV/atom

Formation energy

0.2066

eV/atom

Corrected total energy

-200.0948

Raw total energy

-200.0948

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

32.0290

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Tl6In In Ga

Computed at

2021-07-03 22:07:53.598366

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: agm001256643).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm001256643
data_agm001256643
_cell_length_a     14.97602
_cell_length_b     14.97602
_cell_length_c     14.97602
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2585.63354
_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
  Ga1 Ga 0.75000 0.37500 0.12500 1.00000
  Ga2 Ga 0.87500 0.75000 0.12500 1.00000
  Ga3 Ga 0.37500 0.75000 0.62500 1.00000
  Ga4 Ga 0.25000 0.12500 0.37500 1.00000
  Ga5 Ga 0.87500 0.12500 0.25000 1.00000
  Ga6 Ga 0.37500 0.62500 0.25000 1.00000
  Ga7 Ga 0.62500 0.37500 0.75000 1.00000
  Ga8 Ga 0.12500 0.87500 0.75000 1.00000
  Ga9 Ga 0.75000 0.87500 0.62500 1.00000
  Ga10 Ga 0.62500 0.25000 0.37500 1.00000
  Ga11 Ga 0.12500 0.25000 0.87500 1.00000
  Ga12 Ga 0.25000 0.62500 0.87500 1.00000
  Tl1 Tl 0.12500 0.37500 0.25000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.37500 0.25000 0.12500 1.00000
  Tl5 Tl 0.50000 0.00000 0.50000 1.00000
  Tl6 Tl 0.50000 0.50000 0.00000 1.00000
  Tl7 Tl 0.12500 0.75000 0.37500 1.00000
  Tl8 Tl 0.75000 0.12500 0.87500 1.00000
  Tl9 Tl 0.75000 0.62500 0.37500 1.00000
  Tl10 Tl 0.37500 0.12500 0.75000 1.00000
  Tl11 Tl 0.62500 0.87500 0.25000 1.00000
  Tl12 Tl 0.50000 0.50000 0.50000 1.00000
  Tl13 Tl 0.50000 0.00000 0.00000 1.00000
  Tl14 Tl 0.00000 0.00000 0.50000 1.00000
  Tl15 Tl 0.25000 0.37500 0.62500 1.00000
  Tl16 Tl 0.25000 0.87500 0.12500 1.00000
  Tl17 Tl 0.00000 0.50000 0.50000 1.00000
  Tl18 Tl 0.87500 0.25000 0.62500 1.00000
  Tl19 Tl 0.62500 0.75000 0.87500 1.00000
  Tl20 Tl 0.87500 0.62500 0.75000 1.00000
  In1 In 0.74107 0.13425 0.07344 1.00000
  In2 In 0.33237 0.57344 0.43920 1.00000
  In3 In 0.92656 0.36575 0.25893 1.00000
  In4 In 0.57344 0.24107 0.13425 1.00000
  In5 In 0.60683 0.74107 0.66763 1.00000
  In6 In 0.92656 0.56080 0.16763 1.00000
  In7 In 0.33237 0.75893 0.39317 1.00000
  In8 In 0.06080 0.89317 0.13425 1.00000
  In9 In 0.56080 0.92656 0.66763 1.00000
  In10 In 0.74107 0.60683 0.16763 1.00000
  In11 In 0.75893 0.42656 0.36575 1.00000
  In12 In 0.83237 0.93920 0.07344 1.00000
  In13 In 0.13425 0.74107 0.57344 1.00000
  In14 In 0.36575 0.43920 0.10683 1.00000
  In15 In 0.10683 0.93920 0.36575 1.00000
  In16 In 0.39317 0.13425 0.56080 1.00000
  In17 In 0.10683 0.16763 0.24107 1.00000
  In18 In 0.42656 0.66763 0.06080 1.00000
  In19 In 0.83237 0.89317 0.25893 1.00000
  In20 In 0.13425 0.39317 0.06080 1.00000
  In21 In 0.36575 0.92656 0.75893 1.00000
  In22 In 0.56080 0.63425 0.39317 1.00000
  In23 In 0.93920 0.83237 0.57344 1.00000
  In24 In 0.75893 0.33237 0.89317 1.00000
  In25 In 0.43920 0.36575 0.60683 1.00000
  In26 In 0.06080 0.16763 0.42656 1.00000
  In27 In 0.24107 0.66763 0.10683 1.00000
  In28 In 0.16763 0.10683 0.74107 1.00000
  In29 In 0.63425 0.07344 0.24107 1.00000
  In30 In 0.86575 0.60683 0.93920 1.00000
  In31 In 0.57344 0.33237 0.93920 1.00000
  In32 In 0.60683 0.86575 0.43920 1.00000
  In33 In 0.89317 0.83237 0.75893 1.00000
  In34 In 0.89317 0.06080 0.63425 1.00000
  In35 In 0.86575 0.25893 0.42656 1.00000
  In36 In 0.16763 0.06080 0.92656 1.00000
  In37 In 0.63425 0.56080 0.89317 1.00000
  In38 In 0.43920 0.07344 0.33237 1.00000
  In39 In 0.25893 0.39317 0.83237 1.00000
  In40 In 0.24107 0.57344 0.63425 1.00000
  In41 In 0.93920 0.10683 0.86575 1.00000
  In42 In 0.66763 0.24107 0.60683 1.00000
  In43 In 0.42656 0.75893 0.86575 1.00000
  In44 In 0.07344 0.43920 0.83237 1.00000
  In45 In 0.39317 0.25893 0.33237 1.00000
  In46 In 0.07344 0.63425 0.74107 1.00000
  In47 In 0.66763 0.42656 0.56080 1.00000
  In48 In 0.25893 0.86575 0.92656 1.00000

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