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K8TlBi4

Alexandria ALEX

Alex-ID: agm097803167 · Space group: Cm (#8)

Basic Information

Formula
K8TlBi4
Alex-ID
agm097803167
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
521.73
ų
Cell a
4.0594
Å
Cell b
12.3497
Å
Cell c
12.3516
Å
α angle
120.64
°
β angle
79.87
°
γ angle
100.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8TlBi4
K
8.00 · 61.5%
Tl
1.00 · 7.7%
Bi
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.2749
eV/atom
Corrected total energy
-30.2813
eV
Raw total energy
-30.2813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1391_spg1

Decomposition

K3Tl3Bi2 K3Bi KBi

Computed at

2025-06-16 07:22:22

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: agm097803167).

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 agm097803167
data_agm097803167
_cell_length_a     4.05944
_cell_length_b     12.34971
_cell_length_c     12.35165
_cell_angle_alpha  120.63962
_cell_angle_beta   79.86723
_cell_angle_gamma  100.13938
_cell_volume       521.72879
_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 0.65955 0.14147 0.33999 1.00000
  K2 K 0.45944 0.20601 0.79384 1.00000
  K3 K 0.64955 0.65446 0.34540 1.00000
  K4 K 0.65949 0.66033 0.85867 1.00000
  K5 K 0.30852 0.34007 0.17731 1.00000
  K6 K 0.15340 0.35839 0.64188 1.00000
  K7 K 0.48818 0.80513 0.19484 1.00000
  K8 K 0.30817 0.82262 0.65968 1.00000
  Tl1 Tl 0.81012 0.06890 0.93086 1.00000
  Bi1 Bi 0.19339 0.95649 0.04383 1.00000
  Bi2 Bi 0.99287 0.99250 0.50689 1.00000
  Bi3 Bi 0.99284 0.49300 0.00741 1.00000
  Bi4 Bi 0.82449 0.50062 0.49941 1.00000
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