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K2Ce(AsO3)2

Alexandria ALEX

Alex-ID: agm004572016 · Space group: C2/m (#12)

Basic Information

Formula
K2Ce(AsO3)2
Alex-ID
agm004572016
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.55
ų
Cell a
6.0134
Å
Cell b
6.0112
Å
Cell c
7.0302
Å
α angle
95.81
°
β angle
90.00
°
γ angle
120.01
°

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
0.0220
eV/atom
Formation energy
-2.4295
eV/atom
Corrected total energy
-73.9112
eV
Raw total energy
-69.6974
eV

Electronic Structure

Indirect band gap
1.4805
eV
Direct band gap
1.4840
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_771_spg12

Decomposition

CeO2 KAsO2

Computed at

2022-06-24 15:23:17.828745

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: agm004572016).

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 agm004572016
data_agm004572016
_cell_length_a     6.01344
_cell_length_b     6.01122
_cell_length_c     7.03022
_cell_angle_alpha  95.80719
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01223
_cell_volume       218.54789
_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 0.81885 0.63769 0.31230 1.00000
  K2 K 0.18115 0.36231 0.68770 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  As1 As 0.85684 0.71368 0.79791 1.00000
  As2 As 0.14316 0.28632 0.20209 1.00000
  O1 O 0.69452 0.38904 0.67758 1.00000
  O2 O 0.30534 0.15461 0.32397 1.00000
  O3 O 0.15074 0.84539 0.67603 1.00000
  O4 O 0.69466 0.84539 0.67603 1.00000
  O5 O 0.84926 0.15461 0.32397 1.00000
  O6 O 0.30548 0.61096 0.32242 1.00000
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