Navigation

HEAS Data Platform · Materials Science Database

K2Tm(GeO3)2

Alexandria ALEX

Alex-ID: agm004569784 · Space group: C2/m (#12)

Basic Information

Formula
K2Tm(GeO3)2
Alex-ID
agm004569784
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.95
ų
Cell a
6.0173
Å
Cell b
5.9527
Å
Cell c
6.8776
Å
α angle
116.50
°
β angle
90.00
°
γ angle
120.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tm(GeO3)2
K
2.00 · 18.2%
Tm
1.00 · 9.1%
Ge
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
-2.4334
eV/atom
Corrected total energy
-72.4275
eV
Raw total energy
-68.2138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4993
eV
DOS at Fermi level
1.4279
Total magnetisation
0.9166
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

KTm(GeO3)2 K3TmGe2O7 Tm2GeO5 Ge

Computed at

2022-06-24 14:40:43.305723

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: agm004569784).

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 agm004569784
data_agm004569784
_cell_length_a     6.01729
_cell_length_b     5.95272
_cell_length_c     6.87762
_cell_angle_alpha  116.49827
_cell_angle_beta   90.00000
_cell_angle_gamma  120.35947
_cell_volume       181.94672
_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 0.70592 0.41184 0.16838 1.00000
  K2 K 0.29408 0.58816 0.83162 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.94662 0.89324 0.77928 1.00000
  Ge2 Ge 0.05338 0.10676 0.22072 1.00000
  O1 O 0.74929 0.49857 0.64309 1.00000
  O2 O 0.21396 0.93938 0.24462 1.00000
  O3 O 0.27458 0.06062 0.75538 1.00000
  O4 O 0.78604 0.06062 0.75538 1.00000
  O5 O 0.72542 0.93938 0.24462 1.00000
  O6 O 0.25071 0.50143 0.35691 1.00000
Get direct link