Navigation

HEAS Data Platform · Materials Science Database

K2Ce(GeO3)2

Alexandria ALEX

Alex-ID: agm004576591 · Space group: C2/m (#12)

Basic Information

Formula
K2Ce(GeO3)2
Alex-ID
agm004576591
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.30
ų
Cell a
6.0733
Å
Cell b
5.9877
Å
Cell c
7.0939
Å
α angle
117.27
°
β angle
90.00
°
γ angle
120.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce(GeO3)2
K
2.00 · 18.2%
Ce
1.00 · 9.1%
Ge
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-2.5306
eV/atom
Corrected total energy
-74.9592
eV
Raw total energy
-70.7455
eV

Electronic Structure

Indirect band gap
1.3880
eV
Direct band gap
1.3921
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

K4Ce2(GeO4)3 Ge

Computed at

2022-06-24 14:41:21.820577

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: agm004576591).

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 agm004576591
data_agm004576591
_cell_length_a     6.07334
_cell_length_b     5.98769
_cell_length_c     7.09390
_cell_angle_alpha  117.27400
_cell_angle_beta   90.00000
_cell_angle_gamma  120.47435
_cell_volume       188.30269
_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 0.71027 0.42054 0.18698 1.00000
  K2 K 0.28973 0.57946 0.81302 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.95565 0.91130 0.80161 1.00000
  Ge2 Ge 0.04435 0.08870 0.19839 1.00000
  O1 O 0.75235 0.50469 0.63223 1.00000
  O2 O 0.20808 0.93433 0.24808 1.00000
  O3 O 0.27374 0.06567 0.75192 1.00000
  O4 O 0.79192 0.06567 0.75192 1.00000
  O5 O 0.72626 0.93433 0.24808 1.00000
  O6 O 0.24765 0.49531 0.36777 1.00000
Get direct link