Navigation

HEAS Data Platform · Materials Science Database

Ba6TlSi2

Alexandria ALEX

Alex-ID: agm005695867 · Space group: Immm (#71)

Basic Information

Formula
Ba6TlSi2
Alex-ID
agm005695867
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
772.94
ų
Cell a
10.0174
Å
Cell b
10.0174
Å
Cell c
10.0174
Å
α angle
107.28
°
β angle
110.15
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6TlSi2
Ba
12.00 · 66.7%
Tl
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.2698
eV/atom
Corrected total energy
-54.3539
eV
Raw total energy
-54.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.5070
Total magnetisation
3.2115
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ba2Si Ba2Tl

Computed at

2023-07-09 13:34:34.759117

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: agm005695867).

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 agm005695867
data_agm005695867
_cell_length_a     10.01743
_cell_length_b     10.01743
_cell_length_c     10.01743
_cell_angle_alpha  107.27753
_cell_angle_beta   110.14860
_cell_angle_gamma  111.01078
_cell_volume       772.93981
_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 0.53251 0.71319 0.81933 1.00000
  Ba2 Ba 0.46749 0.28681 0.18067 1.00000
  Ba3 Ba 0.10614 0.28681 0.81933 1.00000
  Ba4 Ba 0.89386 0.71319 0.18067 1.00000
  Ba5 Ba 0.79250 0.77204 0.56454 1.00000
  Ba6 Ba 0.20750 0.22796 0.43546 1.00000
  Ba7 Ba 0.20750 0.77204 0.97954 1.00000
  Ba8 Ba 0.79250 0.22796 0.02046 1.00000
  Ba9 Ba 0.69517 0.37463 0.67947 1.00000
  Ba10 Ba 0.30483 0.62537 0.32053 1.00000
  Ba11 Ba 0.30483 0.98430 0.67947 1.00000
  Ba12 Ba 0.69517 0.01570 0.32053 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.39738 0.89738 1.00000
  Si2 Si 0.50000 0.60262 0.10262 1.00000
  Si3 Si 0.61128 1.00000 0.61128 1.00000
  Si4 Si 0.38872 0.00000 0.38872 1.00000
Get direct link