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Ba3SrTl4

Alexandria ALEX

Alex-ID: agm032205490 · Space group: R-3m (#166)

Basic Information

Formula
Ba3SrTl4
Alex-ID
agm032205490
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
308.27
ų
Cell a
10.4076
Å
Cell b
10.4076
Å
Cell c
10.4076
Å
α angle
33.64
°
β angle
33.64
°
γ angle
33.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrTl4
Ba
3.00 · 37.5%
Sr
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.4025
eV/atom
Corrected total energy
-20.1426
eV
Raw total energy
-20.1426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0412
eV
DOS at Fermi level
6.9317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

BaSrTl2 BaTl

Computed at

2025-03-09 07:33:13

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: agm032205490).

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 agm032205490
data_agm032205490
_cell_length_a     10.40761
_cell_length_b     10.40761
_cell_length_c     10.40761
_cell_angle_alpha  33.64431
_cell_angle_beta   33.64431
_cell_angle_gamma  33.64431
_cell_volume       308.27167
_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 0.00000 0.00000 1.00000
  Ba2 Ba 0.24957 0.24957 0.24957 1.00000
  Ba3 Ba 0.75043 0.75043 0.75043 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.62206 0.62206 0.62206 1.00000
  Tl2 Tl 0.12555 0.12555 0.12555 1.00000
  Tl3 Tl 0.87445 0.87445 0.87445 1.00000
  Tl4 Tl 0.37794 0.37794 0.37794 1.00000
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