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HEAS Data Platform · Materials Science Database

Ba3SrTl

Alexandria ALEX

Alex-ID: agm005802467 · Space group: C2/m (#12)

Basic Information

Formula
Ba3SrTl
Alex-ID
agm005802467
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
524.25
ų
Cell a
4.3630
Å
Cell b
10.5036
Å
Cell c
11.9878
Å
α angle
103.74
°
β angle
100.45
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrTl
Ba
6.00 · 60.0%
Sr
2.00 · 20.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.1887
eV/atom
Corrected total energy
-21.5352
eV
Raw total energy
-21.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
10.9897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8156_spg2

Decomposition

Ba4Tl Sr8Tl3 Ba

Computed at

2023-07-08 03:52:56.572845

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: agm005802467).

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 agm005802467
data_agm005802467
_cell_length_a     4.36301
_cell_length_b     10.50359
_cell_length_c     11.98778
_cell_angle_alpha  103.74401
_cell_angle_beta   100.45104
_cell_angle_gamma  90.01184
_cell_volume       524.24544
_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 0.61083 0.91534 0.47753 1.00000
  Ba2 Ba 0.21961 0.30931 0.69778 1.00000
  Ba3 Ba 0.41220 0.42506 0.08400 1.00000
  Ba4 Ba 0.23674 0.72500 0.73233 1.00000
  Ba5 Ba 0.41845 0.79953 0.09136 1.00000
  Ba6 Ba 0.59372 0.49966 0.44308 1.00000
  Sr1 Sr 0.82049 0.06919 0.90052 1.00000
  Sr2 Sr 0.00983 0.15548 0.27481 1.00000
  Tl1 Tl 0.01844 0.67240 0.29223 1.00000
  Tl2 Tl 0.81219 0.55219 0.88312 1.00000
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