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K3(TlAu)4

Alexandria ALEX

Alex-ID: agm005696657 · Space group: Immm (#71)

Basic Information

Formula
K3(TlAu)4
Alex-ID
agm005696657
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.85
ų
Cell a
4.8037
Å
Cell b
8.3831
Å
Cell c
9.3600
Å
α angle
116.60
°
β angle
104.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(TlAu)4
K
3.00 · 27.3%
Tl
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2294
eV/atom
Corrected total energy
-28.4042
eV
Raw total energy
-28.4042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

K3(TlAu)4

Computed at

2023-06-29 20:08:37.510894

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: agm005696657).

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 agm005696657
data_agm005696657
_cell_length_a     4.80374
_cell_length_b     8.38313
_cell_length_c     9.36000
_cell_angle_alpha  116.60369
_cell_angle_beta   104.86898
_cell_angle_gamma  90.00000
_cell_volume       322.84537
_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 0.12027 0.12027 0.24053 1.00000
  K2 K 0.87973 0.87973 0.75947 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.32939 0.13120 0.65877 1.00000
  Tl2 Tl 0.67061 0.47243 0.34123 1.00000
  Tl3 Tl 0.67061 0.86880 0.34123 1.00000
  Tl4 Tl 0.32939 0.52757 0.65877 1.00000
  Au1 Au 0.22062 0.72062 0.44123 1.00000
  Au2 Au 0.77938 0.27938 0.55877 1.00000
  Au3 Au 0.50000 0.82556 1.00000 1.00000
  Au4 Au 0.50000 0.17444 0.00000 1.00000
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