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Ba2SrTl6

Alexandria ALEX

Alex-ID: agm005621079 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba2SrTl6
Alex-ID
agm005621079
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
321.27
ų
Cell a
6.9685
Å
Cell b
7.2962
Å
Cell c
7.2962
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrTl6
Ba
2.00 · 22.2%
Sr
1.00 · 11.1%
Tl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.2959
eV/atom
Corrected total energy
-22.3961
eV
Raw total energy
-22.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

SrTl2 BaTl2

Computed at

2023-07-09 15:30:05.941019

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: agm005621079).

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 agm005621079
data_agm005621079
_cell_length_a     6.96849
_cell_length_b     7.29622
_cell_length_c     7.29623
_cell_angle_alpha  119.99995
_cell_angle_beta   89.99985
_cell_angle_gamma  90.00000
_cell_volume       321.26680
_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 0.33430 0.66667 0.33333 1.00000
  Ba2 Ba 0.66570 0.33333 0.66667 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.84101 0.81484 0.62967 1.00000
  Tl2 Tl 0.84101 0.81484 0.18516 1.00000
  Tl3 Tl 0.15899 0.62967 0.81484 1.00000
  Tl4 Tl 0.84101 0.37033 0.18516 1.00000
  Tl5 Tl 0.15899 0.18516 0.81484 1.00000
  Tl6 Tl 0.15899 0.18516 0.37033 1.00000
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