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Ba12Tl2In5

Alexandria ALEX

Alex-ID: agm003371344 · Space group: C2/m (#12)

Basic Information

Formula
Ba12Tl2In5
Alex-ID
agm003371344
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
939.16
ų
Cell a
8.6427
Å
Cell b
10.3370
Å
Cell c
11.6383
Å
α angle
95.56
°
β angle
90.00
°
γ angle
114.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12Tl2In5
Ba
12.00 · 63.2%
Tl
2.00 · 10.5%
In
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
-0.2000
eV/atom
Corrected total energy
-45.4541
eV
Raw total energy
-45.4541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.5212
Total magnetisation
0.0064
μB

Additional Information

Prototype ID

A2B5C12_49_spg12

Decomposition

Ba6Tl2In Ba6TlIn2 BaIn

Computed at

2022-02-07 00:55:16.756224

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: agm003371344).

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 agm003371344
data_agm003371344
_cell_length_a     8.64272
_cell_length_b     10.33704
_cell_length_c     11.63827
_cell_angle_alpha  95.56239
_cell_angle_beta   90.00000
_cell_angle_gamma  114.71129
_cell_volume       939.15752
_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
  Ba1 Ba 0.94376 0.88753 0.17783 1.00000
  Ba2 Ba 0.06248 0.62921 0.87406 1.00000
  Ba3 Ba 0.56672 0.62921 0.87406 1.00000
  Ba4 Ba 0.10367 0.70093 0.43364 1.00000
  Ba5 Ba 0.59726 0.70093 0.43364 1.00000
  Ba6 Ba 0.47853 0.95706 0.71366 1.00000
  Ba7 Ba 0.52147 0.04294 0.28634 1.00000
  Ba8 Ba 0.89633 0.29907 0.56636 1.00000
  Ba9 Ba 0.40274 0.29907 0.56636 1.00000
  Ba10 Ba 0.93752 0.37079 0.12594 1.00000
  Ba11 Ba 0.43328 0.37079 0.12594 1.00000
  Ba12 Ba 0.05624 0.11247 0.82217 1.00000
  Tl1 Tl 0.68357 0.00000 0.00000 1.00000
  Tl2 Tl 0.31643 1.00000 1.00000 1.00000
  In1 In 0.28888 0.57776 0.64313 1.00000
  In2 In 0.35034 0.70067 0.12999 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.64966 0.29933 0.87001 1.00000
  In5 In 0.71112 0.42224 0.35687 1.00000
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