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K2CeSi2O7

Alexandria ALEX

Alex-ID: agm033659936 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2CeSi2O7
Alex-ID
agm033659936
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
206.97
ų
Cell a
7.6556
Å
Cell b
7.6556
Å
Cell c
7.6556
Å
α angle
45.37
°
β angle
45.37
°
γ angle
45.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeSi2O7
K
2.00 · 16.7%
Ce
1.00 · 8.3%
Si
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-3.1626
eV/atom
Corrected total energy
-91.6434
eV
Raw total energy
-86.7273
eV

Electronic Structure

Indirect band gap
1.7432
eV
Direct band gap
1.7432
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_228_spg155

Decomposition

K2CeSi2O7

Computed at

2025-04-01 12:49:25

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: agm033659936).

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 agm033659936
data_agm033659936
_cell_length_a     7.65557
_cell_length_b     7.65557
_cell_length_c     7.65557
_cell_angle_alpha  45.36753
_cell_angle_beta   45.36753
_cell_angle_gamma  45.36753
_cell_volume       206.96855
_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 0.25294 0.25294 0.25294 1.00000
  K2 K 0.74706 0.74706 0.74706 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.07986 0.07986 0.07986 1.00000
  Si2 Si 0.92014 0.92014 0.92014 1.00000
  O1 O 0.79970 0.25672 0.25672 1.00000
  O2 O 0.25672 0.25672 0.79970 1.00000
  O3 O 0.25672 0.79970 0.25672 1.00000
  O4 O 0.74328 0.20030 0.74328 1.00000
  O5 O 0.20030 0.74328 0.74328 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.74328 0.74328 0.20030 1.00000
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