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KBa2Tl3

Alexandria ALEX

Alex-ID: agm071240111 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
KBa2Tl3
Alex-ID
agm071240111
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
916.12
ų
Cell a
9.7122
Å
Cell b
9.7122
Å
Cell c
9.7122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2Tl3
K
4.00 · 16.7%
Ba
8.00 · 33.3%
Tl
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.2186
eV/atom
Corrected total energy
-53.4330
eV
Raw total energy
-53.4330
eV

Electronic Structure

Indirect band gap
0.0128
eV
Direct band gap
0.0128
eV
DOS at Fermi level
15.1647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

BaTl2 BaTl K

Computed at

2024-08-06 23:49:01.763569

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: agm071240111).

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 agm071240111
data_agm071240111
_cell_length_a     9.71221
_cell_length_b     9.71221
_cell_length_c     9.71221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       916.12250
_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 0.12500 0.12500 0.12500 1.00000
  K2 K 0.37500 0.87500 0.62500 1.00000
  K3 K 0.87500 0.62500 0.37500 1.00000
  K4 K 0.62500 0.37500 0.87500 1.00000
  Ba1 Ba 0.48671 0.48671 0.48671 1.00000
  Ba2 Ba 0.01329 0.51329 0.98671 1.00000
  Ba3 Ba 0.51329 0.98671 0.01329 1.00000
  Ba4 Ba 0.98671 0.01329 0.51329 1.00000
  Ba5 Ba 0.73671 0.23671 0.26329 1.00000
  Ba6 Ba 0.76329 0.76329 0.76329 1.00000
  Ba7 Ba 0.23671 0.26329 0.73671 1.00000
  Ba8 Ba 0.26329 0.73671 0.23671 1.00000
  Tl1 Tl 0.62500 0.87831 0.37169 1.00000
  Tl2 Tl 0.87500 0.12169 0.87169 1.00000
  Tl3 Tl 0.37500 0.37831 0.12831 1.00000
  Tl4 Tl 0.12500 0.62169 0.62831 1.00000
  Tl5 Tl 0.37169 0.62500 0.87831 1.00000
  Tl6 Tl 0.87169 0.87500 0.12169 1.00000
  Tl7 Tl 0.12831 0.37500 0.37831 1.00000
  Tl8 Tl 0.62831 0.12500 0.62169 1.00000
  Tl9 Tl 0.87831 0.37169 0.62500 1.00000
  Tl10 Tl 0.12169 0.87169 0.87500 1.00000
  Tl11 Tl 0.37831 0.12831 0.37500 1.00000
  Tl12 Tl 0.62169 0.62831 0.12500 1.00000
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