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K2Tl6Ga

Alexandria ALEX

Alex-ID: agm005752911 · Space group: C2/m (#12)

Basic Information

Formula
K2Tl6Ga
Alex-ID
agm005752911
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.44
ų
Cell a
3.6296
Å
Cell b
9.5231
Å
Cell c
9.5231
Å
α angle
65.57
°
β angle
80.15
°
γ angle
80.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl6Ga
K
2.00 · 22.2%
Tl
6.00 · 66.7%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.0229
eV/atom
Corrected total energy
-19.6375
eV
Raw total energy
-19.6375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_673_spg71

Decomposition

K6Tl17 K3Ga13 Tl

Computed at

2023-07-08 07:06:32.545289

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: agm005752911).

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 agm005752911
data_agm005752911
_cell_length_a     3.62962
_cell_length_b     9.52313
_cell_length_c     9.52314
_cell_angle_alpha  65.57191
_cell_angle_beta   80.15457
_cell_angle_gamma  80.15437
_cell_volume       293.43912
_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 0.06391 0.36534 0.36534 1.00000
  K2 K 0.93609 0.63466 0.63466 1.00000
  Tl1 Tl 0.23474 0.66785 0.98043 1.00000
  Tl2 Tl 0.76526 0.01957 0.33215 1.00000
  Tl3 Tl 0.76526 0.33215 0.01957 1.00000
  Tl4 Tl 0.50000 0.75729 0.24271 1.00000
  Tl5 Tl 0.23474 0.98043 0.66785 1.00000
  Tl6 Tl 0.50000 0.24271 0.75729 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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