Navigation

HEAS Data Platform · Materials Science Database

Ba5Sr4Tl

Alexandria ALEX

Alex-ID: agm006120902 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba5Sr4Tl
Alex-ID
agm006120902
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
556.44
ų
Cell a
4.3479
Å
Cell b
4.3479
Å
Cell c
29.4349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sr4Tl
Ba
5.00 · 50.0%
Sr
4.00 · 40.0%
Tl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.0735
eV/atom
Corrected total energy
-19.4730
eV
Raw total energy
-19.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9069
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Ba15Sr Sr8Tl3 Sr

Computed at

2023-10-18 05:30:02

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: agm006120902).

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 agm006120902
data_agm006120902
_cell_length_a     4.34789
_cell_length_b     4.34789
_cell_length_c     29.43485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       556.44072
_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 0.50000 0.50000 0.06944 1.00000
  Ba2 Ba 0.50000 0.50000 0.28751 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 0.71249 1.00000
  Ba5 Ba 0.50000 0.50000 0.93056 1.00000
  Sr1 Sr 0.00000 0.00000 0.18120 1.00000
  Sr2 Sr 1.00000 0.00000 0.39392 1.00000
  Sr3 Sr 0.00000 0.00000 0.60608 1.00000
  Sr4 Sr 1.00000 0.00000 0.81880 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Get direct link