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K2Tl3Ag

Alexandria ALEX

Alex-ID: agm071401072 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
K2Tl3Ag
Alex-ID
agm071401072
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
770.78
ų
Cell a
9.1688
Å
Cell b
9.1688
Å
Cell c
9.1688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl3Ag
K
8.00 · 33.3%
Tl
12.00 · 50.0%
Ag
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.0341
eV/atom
Corrected total energy
-49.4369
eV
Raw total energy
-49.4369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

KTl2 K8Tl11 Ag

Computed at

2024-09-10 02:57:00.473750

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: agm071401072).

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 agm071401072
data_agm071401072
_cell_length_a     9.16877
_cell_length_b     9.16877
_cell_length_c     9.16877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       770.78397
_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 0.49891 0.49891 0.49891 1.00000
  K2 K 0.00109 0.50109 0.99891 1.00000
  K3 K 0.50109 0.99891 0.00109 1.00000
  K4 K 0.99891 0.00109 0.50109 1.00000
  K5 K 0.74891 0.24891 0.25109 1.00000
  K6 K 0.75109 0.75109 0.75109 1.00000
  K7 K 0.24891 0.25109 0.74891 1.00000
  K8 K 0.25109 0.74891 0.24891 1.00000
  Tl1 Tl 0.12500 0.63509 0.61491 1.00000
  Tl2 Tl 0.37500 0.36491 0.11491 1.00000
  Tl3 Tl 0.87500 0.13509 0.88509 1.00000
  Tl4 Tl 0.62500 0.86491 0.38509 1.00000
  Tl5 Tl 0.61491 0.12500 0.63509 1.00000
  Tl6 Tl 0.11491 0.37500 0.36491 1.00000
  Tl7 Tl 0.88509 0.87500 0.13509 1.00000
  Tl8 Tl 0.38509 0.62500 0.86491 1.00000
  Tl9 Tl 0.63509 0.61491 0.12500 1.00000
  Tl10 Tl 0.36491 0.11491 0.37500 1.00000
  Tl11 Tl 0.13509 0.88509 0.87500 1.00000
  Tl12 Tl 0.86491 0.38509 0.62500 1.00000
  Ag1 Ag 0.12500 0.12500 0.12500 1.00000
  Ag2 Ag 0.37500 0.87500 0.62500 1.00000
  Ag3 Ag 0.87500 0.62500 0.37500 1.00000
  Ag4 Ag 0.62500 0.37500 0.87500 1.00000
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