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K4Tl3Au5

Alexandria ALEX

Alex-ID: agm005693601 · Space group: C2/m (#12)

Basic Information

Formula
K4Tl3Au5
Alex-ID
agm005693601
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.21
ų
Cell a
5.3567
Å
Cell b
6.6251
Å
Cell c
11.9263
Å
α angle
84.30
°
β angle
77.02
°
γ angle
66.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Tl3Au5
K
4.00 · 33.3%
Tl
3.00 · 25.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.2048
eV/atom
Corrected total energy
-30.3526
eV
Raw total energy
-30.3526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
4.3045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_53_spg12

Decomposition

KTlAu K2TlAu3

Computed at

2023-06-29 12:08:02.906243

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: agm005693601).

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 agm005693601
data_agm005693601
_cell_length_a     5.35666
_cell_length_b     6.62512
_cell_length_c     11.92627
_cell_angle_alpha  84.30145
_cell_angle_beta   77.02224
_cell_angle_gamma  66.15467
_cell_volume       377.21215
_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 0.14768 0.70587 0.99878 1.00000
  K2 K 0.15130 0.03234 0.66506 1.00000
  K3 K 0.84870 0.96766 0.33494 1.00000
  K4 K 0.85232 0.29413 0.00122 1.00000
  Tl1 Tl 0.17966 0.37998 0.26071 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.82034 0.62002 0.73929 1.00000
  Au1 Au 0.55650 0.00712 0.87988 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Au3 Au 0.58271 0.59426 0.24032 1.00000
  Au4 Au 0.41729 0.40574 0.75968 1.00000
  Au5 Au 0.44350 0.99288 0.12012 1.00000
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