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Ba8Tl2In3

Alexandria ALEX

Alex-ID: agm005646183 · Space group: Cmmm (#65)

Basic Information

Formula
Ba8Tl2In3
Alex-ID
agm005646183
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
617.13
ų
Cell a
6.0236
Å
Cell b
12.0148
Å
Cell c
10.4308
Å
α angle
125.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Tl2In3
Ba
8.00 · 61.5%
Tl
2.00 · 15.4%
In
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.2723
eV/atom
Corrected total energy
-31.9635
eV
Raw total energy
-31.9635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Ba6Tl2In BaIn

Computed at

2023-06-15 20:01:54.879551

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: agm005646183).

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 agm005646183
data_agm005646183
_cell_length_a     6.02360
_cell_length_b     12.01475
_cell_length_c     10.43076
_cell_angle_alpha  125.16471
_cell_angle_beta   90.00005
_cell_angle_gamma  90.00001
_cell_volume       617.12707
_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 0.00000 0.62585 0.25169 1.00000
  Ba2 Ba 1.00000 0.37415 0.74831 1.00000
  Ba3 Ba 0.00000 0.12635 0.25269 1.00000
  Ba4 Ba 1.00000 0.87365 0.74731 1.00000
  Ba5 Ba 0.50000 0.62593 0.74950 1.00000
  Ba6 Ba 0.50000 0.12357 0.74950 1.00000
  Ba7 Ba 0.50000 0.87643 0.25050 1.00000
  Ba8 Ba 0.50000 0.37407 0.25050 1.00000
  Tl1 Tl 0.50000 0.24838 0.49677 1.00000
  Tl2 Tl 0.50000 0.75162 0.50323 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.24590 0.00000 1.00000
  In3 In 1.00000 0.75410 1.00000 1.00000
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