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KBa5Tl6

Alexandria ALEX

Alex-ID: agm006111773 · Space group: Cmmm (#65)

Basic Information

Formula
KBa5Tl6
Alex-ID
agm006111773
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
472.36
ų
Cell a
6.0578
Å
Cell b
8.5803
Å
Cell c
9.5793
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa5Tl6
K
1.00 · 8.3%
Ba
5.00 · 41.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.3406
eV/atom
Corrected total energy
-29.0002
eV
Raw total energy
-29.0002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

BaTl2 BaTl K

Computed at

2023-09-17 03:36:40.953759

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: agm006111773).

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 agm006111773
data_agm006111773
_cell_length_a     6.05778
_cell_length_b     8.58027
_cell_length_c     9.57927
_cell_angle_alpha  90.00000
_cell_angle_beta   71.56720
_cell_angle_gamma  90.00002
_cell_volume       472.36043
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.66835 0.50000 0.66330 1.00000
  Ba2 Ba 0.33760 0.00000 0.32479 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.66240 1.00000 0.67521 1.00000
  Ba5 Ba 0.33165 0.50000 0.33670 1.00000
  Tl1 Tl 0.83303 0.75038 0.33390 1.00000
  Tl2 Tl 0.83307 0.24962 0.33390 1.00000
  Tl3 Tl 0.49999 0.26092 1.00000 1.00000
  Tl4 Tl 0.50001 0.73908 0.00000 1.00000
  Tl5 Tl 0.16693 0.75038 0.66610 1.00000
  Tl6 Tl 0.16697 0.24962 0.66610 1.00000
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