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K3BaTl8

Alexandria ALEX

Alex-ID: agm006019980 · Space group: P3m1 (#156)

Basic Information

Formula
K3BaTl8
Alex-ID
agm006019980
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
416.81
ų
Cell a
6.6911
Å
Cell b
6.6911
Å
Cell c
10.7499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3BaTl8
K
3.00 · 25.0%
Ba
1.00 · 8.3%
Tl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.1703
eV/atom
Corrected total energy
-26.2028
eV
Raw total energy
-26.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

BaTl2 KTl2

Computed at

2023-09-08 03:39:35.218916

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: agm006019980).

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 agm006019980
data_agm006019980
_cell_length_a     6.69112
_cell_length_b     6.69112
_cell_length_c     10.74994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       416.80647
_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 0.66667 0.33333 0.42526 1.00000
  K2 K 0.66667 0.33333 0.06087 1.00000
  K3 K 0.00000 0.00000 0.94476 1.00000
  Ba1 Ba 0.00000 0.00000 0.56928 1.00000
  Tl1 Tl 0.33333 0.66667 0.49462 1.00000
  Tl2 Tl 0.33333 0.66667 0.00757 1.00000
  Tl3 Tl 0.50217 0.00433 0.74693 1.00000
  Tl4 Tl 0.50217 0.49783 0.74693 1.00000
  Tl5 Tl 0.99567 0.49783 0.74693 1.00000
  Tl6 Tl 0.16320 0.32641 0.25231 1.00000
  Tl7 Tl 0.16320 0.83680 0.25231 1.00000
  Tl8 Tl 0.67359 0.83680 0.25231 1.00000
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