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K2Ce(AsO3)2

Alexandria ALEX

Alex-ID: agm030463317 · Space group: R-3m (#166)

Basic Information

Formula
K2Ce(AsO3)2
Alex-ID
agm030463317
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.93
ų
Cell a
9.2811
Å
Cell b
9.2811
Å
Cell c
9.2811
Å
α angle
37.76
°
β angle
37.76
°
γ angle
37.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce(AsO3)2
K
2.00 · 18.2%
Ce
1.00 · 9.1%
As
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-2.4213
eV/atom
Corrected total energy
-73.8207
eV
Raw total energy
-69.6069
eV

Electronic Structure

Indirect band gap
1.4132
eV
Direct band gap
1.4169
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_24_spg166

Decomposition

CeO2 KAsO2

Computed at

2024-12-20 06:18:54

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: agm030463317).

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 agm030463317
data_agm030463317
_cell_length_a     9.28109
_cell_length_b     9.28109
_cell_length_c     9.28109
_cell_angle_alpha  37.75629
_cell_angle_beta   37.75629
_cell_angle_gamma  37.75629
_cell_volume       268.93176
_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 0.78372 0.78372 0.78372 1.00000
  K2 K 0.21628 0.21628 0.21628 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  As1 As 0.91468 0.91468 0.91468 1.00000
  As2 As 0.08532 0.08532 0.08532 1.00000
  O1 O 0.72905 0.72905 0.18607 1.00000
  O2 O 0.81393 0.27095 0.27095 1.00000
  O3 O 0.72905 0.18607 0.72905 1.00000
  O4 O 0.18607 0.72905 0.72905 1.00000
  O5 O 0.27095 0.81393 0.27095 1.00000
  O6 O 0.27095 0.27095 0.81393 1.00000
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