Navigation

HEAS Data Platform · Materials Science Database

K3Tl8Ga3

Alexandria ALEX

Alex-ID: agm005689382 · Space group: Immm (#71)

Basic Information

Formula
K3Tl8Ga3
Alex-ID
agm005689382
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
433.70
ų
Cell a
5.4675
Å
Cell b
9.4314
Å
Cell c
9.4314
Å
α angle
72.95
°
β angle
73.15
°
γ angle
73.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl8Ga3
K
3.00 · 21.4%
Tl
8.00 · 57.1%
Ga
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.0433
eV/atom
Corrected total energy
-31.9305
eV
Raw total energy
-31.9305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
6.1718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

K6Tl17 K3Ga13 Tl

Computed at

2023-06-29 10:02:16.435264

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: agm005689382).

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 agm005689382
data_agm005689382
_cell_length_a     5.46753
_cell_length_b     9.43135
_cell_length_c     9.43135
_cell_angle_alpha  72.94967
_cell_angle_beta   73.15046
_cell_angle_gamma  73.15046
_cell_volume       433.70477
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.77534 0.22466 0.22466 1.00000
  K3 K 0.22466 0.77534 0.77534 1.00000
  Tl1 Tl 0.63457 0.06496 0.66590 1.00000
  Tl2 Tl 0.36543 0.93504 0.33410 1.00000
  Tl3 Tl 0.63457 0.66590 0.06496 1.00000
  Tl4 Tl 0.36543 0.33410 0.93504 1.00000
  Tl5 Tl 0.86848 0.78292 0.48011 1.00000
  Tl6 Tl 0.13152 0.21708 0.51989 1.00000
  Tl7 Tl 0.86848 0.48011 0.78292 1.00000
  Tl8 Tl 0.13152 0.51989 0.21708 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 1.00000 0.87336 0.12664 1.00000
  Ga3 Ga 0.00000 0.12664 0.87336 1.00000
Get direct link