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K2TlGe2

Alexandria ALEX

Alex-ID: agm002984992 · Space group: P4/mbm (#127)

Basic Information

Formula
K2TlGe2
Alex-ID
agm002984992
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
327.46
ų
Cell a
9.4288
Å
Cell b
9.4288
Å
Cell c
3.6834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlGe2
K
4.00 · 40.0%
Tl
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2686
eV/atom
Formation energy
0.0932
eV/atom
Corrected total energy
-26.6788
eV
Raw total energy
-26.6788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
9.8186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Tl KGe

Computed at

2017-11-07 07:04:44

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: agm002984992).

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 agm002984992
data_agm002984992
_cell_length_a     9.42880
_cell_length_b     9.42880
_cell_length_c     3.68335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.45888
_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 0.20263 0.70263 0.50000 1.00000
  K2 K 0.70263 0.79737 0.50000 1.00000
  K3 K 0.79737 0.29737 0.50000 1.00000
  K4 K 0.29737 0.20263 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.41051 0.91051 0.00000 1.00000
  Ge2 Ge 0.91051 0.58949 0.00000 1.00000
  Ge3 Ge 0.58949 0.08949 0.00000 1.00000
  Ge4 Ge 0.08949 0.41051 0.00000 1.00000
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