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K2CeGe2O7

Alexandria ALEX

Alex-ID: agm004589179 · Space group: R-3m (#166)

Basic Information

Formula
K2CeGe2O7
Alex-ID
agm004589179
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.36
ų
Cell a
6.0731
Å
Cell b
6.0731
Å
Cell c
8.0191
Å
α angle
67.75
°
β angle
67.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeGe2O7
K
2.00 · 16.7%
Ce
1.00 · 8.3%
Ge
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-2.5633
eV/atom
Corrected total energy
-82.8401
eV
Raw total energy
-77.9241
eV

Electronic Structure

Indirect band gap
1.9664
eV
Direct band gap
1.9680
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_68_spg8

Decomposition

K2CeGe2O7

Computed at

2022-06-26 02:50:43.345719

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: agm004589179).

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 agm004589179
data_agm004589179
_cell_length_a     6.07311
_cell_length_b     6.07311
_cell_length_c     8.01911
_cell_angle_alpha  67.74900
_cell_angle_beta   67.74900
_cell_angle_gamma  60.00000
_cell_volume       230.35835
_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 0.75547 0.75547 0.73360 1.00000
  K2 K 0.24453 0.24453 0.26640 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.91844 0.91844 0.24467 1.00000
  Ge2 Ge 0.08156 0.08156 0.75533 1.00000
  O1 O 0.21011 0.73341 0.32177 1.00000
  O2 O 0.73471 0.21011 0.32177 1.00000
  O3 O 0.73341 0.73471 0.32177 1.00000
  O4 O 0.26529 0.26659 0.67823 1.00000
  O5 O 0.78989 0.26529 0.67823 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.26659 0.78989 0.67823 1.00000
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