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K2Ca(GeO3)2

Alexandria ALEX

Alex-ID: agm004576585 · Space group: C2/m (#12)

Basic Information

Formula
K2Ca(GeO3)2
Alex-ID
agm004576585
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.11
ų
Cell a
6.1335
Å
Cell b
5.9913
Å
Cell c
6.8128
Å
α angle
112.22
°
β angle
90.00
°
γ angle
120.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ca(GeO3)2
K
2.00 · 18.2%
Ca
1.00 · 9.1%
Ge
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
-2.2370
eV/atom
Corrected total energy
-67.7970
eV
Raw total energy
-63.5833
eV

Electronic Structure

Indirect band gap
2.5312
eV
Direct band gap
2.5476
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

K2Ca2(GeO3)3 K4Ca(GeO3)3

Computed at

2022-06-24 14:45:31.946321

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: agm004576585).

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 agm004576585
data_agm004576585
_cell_length_a     6.13346
_cell_length_b     5.99126
_cell_length_c     6.81277
_cell_angle_alpha  112.21648
_cell_angle_beta   90.00000
_cell_angle_gamma  120.78831
_cell_volume       193.11473
_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 0.69560 0.39120 0.13492 1.00000
  K2 K 0.30440 0.60880 0.86508 1.00000
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.93197 0.86395 0.72389 1.00000
  Ge2 Ge 0.06803 0.13605 0.27611 1.00000
  O1 O 0.75033 0.50065 0.63636 1.00000
  O2 O 0.20719 0.94035 0.22848 1.00000
  O3 O 0.26684 0.05965 0.77152 1.00000
  O4 O 0.79281 0.05965 0.77152 1.00000
  O5 O 0.73316 0.94035 0.22848 1.00000
  O6 O 0.24967 0.49935 0.36364 1.00000
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