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K4TlSb2

Alexandria ALEX

Alex-ID: agm095975420 · Space group: Cm (#8)

Basic Information

Formula
K4TlSb2
Alex-ID
agm095975420
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
284.56
ų
Cell a
4.2760
Å
Cell b
6.4773
Å
Cell c
11.8507
Å
α angle
88.14
°
β angle
68.77
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TlSb2
K
4.00 · 57.1%
Tl
1.00 · 14.3%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.2890
eV/atom
Corrected total energy
-17.0427
eV
Raw total energy
-17.0427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3694
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_1299_spg12

Decomposition

K5Sb4 K6Tl2Sb3 K3Sb

Computed at

2025-04-12 04:06:31

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: agm095975420).

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 agm095975420
data_agm095975420
_cell_length_a     4.27600
_cell_length_b     6.47732
_cell_length_c     11.85065
_cell_angle_alpha  88.14372
_cell_angle_beta   68.77477
_cell_angle_gamma  109.23322
_cell_volume       284.56478
_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 0.39389 0.50943 0.18638 1.00000
  K2 K 0.21618 0.05636 0.62811 1.00000
  K3 K 0.93446 0.93462 0.34948 1.00000
  K4 K 0.73999 0.48161 0.82804 1.00000
  Tl1 Tl 0.33623 0.89542 0.93669 1.00000
  Sb1 Sb 0.82115 0.12084 0.06395 1.00000
  Sb2 Sb 0.05810 0.50171 0.50734 1.00000
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