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Ba6Tl2In

Alexandria ALEX

Alex-ID: agm005704588 · Space group: Immm (#71)

Basic Information

Formula
Ba6Tl2In
Alex-ID
agm005704588
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
860.13
ų
Cell a
10.3960
Å
Cell b
10.3960
Å
Cell c
10.3960
Å
α angle
104.82
°
β angle
110.47
°
γ angle
113.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Tl2In
Ba
12.00 · 66.7%
Tl
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-0.2535
eV/atom
Corrected total energy
-42.6405
eV
Raw total energy
-42.6405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
27.9480
Total magnetisation
0.7674
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ba6Tl2In

Computed at

2023-07-08 05:53:16.139647

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: agm005704588).

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 agm005704588
data_agm005704588
_cell_length_a     10.39599
_cell_length_b     10.39599
_cell_length_c     10.39599
_cell_angle_alpha  104.81692
_cell_angle_beta   110.46566
_cell_angle_gamma  113.24245
_cell_volume       860.13260
_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 0.55414 0.72597 0.82817 1.00000
  Ba2 Ba 0.44586 0.27403 0.17183 1.00000
  Ba3 Ba 0.10220 0.27403 0.82817 1.00000
  Ba4 Ba 0.89780 0.72597 0.17183 1.00000
  Ba5 Ba 0.81394 0.75009 0.56403 1.00000
  Ba6 Ba 0.18606 0.24991 0.43597 1.00000
  Ba7 Ba 0.18606 0.75009 0.93616 1.00000
  Ba8 Ba 0.81394 0.24991 0.06384 1.00000
  Ba9 Ba 0.69680 0.35498 0.65818 1.00000
  Ba10 Ba 0.30320 0.64502 0.34182 1.00000
  Ba11 Ba 0.30320 0.96138 0.65818 1.00000
  Ba12 Ba 0.69680 0.03862 0.34182 1.00000
  Tl1 Tl 0.50000 0.37209 0.87209 1.00000
  Tl2 Tl 0.50000 0.62791 0.12791 1.00000
  Tl3 Tl 0.67354 0.00000 0.67354 1.00000
  Tl4 Tl 0.32646 1.00000 0.32646 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
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