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K2TlGeO5

Alexandria ALEX

Alex-ID: agm005149185 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2TlGeO5
Alex-ID
agm005149185
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
304.27
ų
Cell a
3.4701
Å
Cell b
6.7093
Å
Cell c
13.5289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlGeO5
K
4.00 · 22.2%
Tl
2.00 · 11.1%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-1.5759
eV/atom
Corrected total energy
-96.3234
eV
Raw total energy
-89.3005
eV

Electronic Structure

Indirect band gap
0.2096
eV
Direct band gap
0.2636
eV
DOS at Fermi level
4.1806
Total magnetisation
2.1520
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

KO4 Tl2O3 K2Ge2O5 K2GeO3

Computed at

2023-01-17 14:23:03.653119

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: agm005149185).

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 agm005149185
data_agm005149185
_cell_length_a     3.47015
_cell_length_b     6.70933
_cell_length_c     13.52887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.98739
_cell_volume       304.26912
_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 0.82743 0.65487 0.80129 1.00000
  K2 K 0.06310 0.12620 0.67394 1.00000
  K3 K 0.17257 0.34513 0.30129 1.00000
  K4 K 0.93690 0.87380 0.17394 1.00000
  Tl1 Tl 0.78000 0.55999 0.54209 1.00000
  Tl2 Tl 0.22000 0.44001 0.04209 1.00000
  Ge1 Ge 0.52639 0.05279 0.92884 1.00000
  Ge2 Ge 0.47361 0.94721 0.42884 1.00000
  O1 O 0.40113 0.80226 0.00388 1.00000
  O2 O 0.67242 0.34484 0.93365 1.00000
  O3 O 0.48973 0.97945 0.80626 1.00000
  O4 O 0.27035 0.54070 0.64447 1.00000
  O5 O 0.96636 0.93272 0.48954 1.00000
  O6 O 0.59887 0.19774 0.50388 1.00000
  O7 O 0.32758 0.65516 0.43365 1.00000
  O8 O 0.51027 0.02055 0.30626 1.00000
  O9 O 0.72965 0.45930 0.14447 1.00000
  O10 O 0.03364 0.06728 0.98954 1.00000
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