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KCe(BO3)2

Alexandria ALEX

Alex-ID: agm004944690 · Space group: C2/c (#15)

Basic Information

Formula
KCe(BO3)2
Alex-ID
agm004944690
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
286.31
ų
Cell a
6.5557
Å
Cell b
6.5557
Å
Cell c
7.1774
Å
α angle
102.28
°
β angle
102.28
°
γ angle
100.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe(BO3)2
K
2.00 · 10.0%
Ce
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-2.8626
eV/atom
Corrected total energy
-157.5317
eV
Raw total energy
-149.1042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
9.4632
Total magnetisation
1.7112
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

K2B4O7 K5B19O31 CeO2 KO12

Computed at

2022-07-17 21:23:08.680196

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: agm004944690).

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 agm004944690
data_agm004944690
_cell_length_a     6.55566
_cell_length_b     6.55566
_cell_length_c     7.17739
_cell_angle_alpha  102.27500
_cell_angle_beta   102.27500
_cell_angle_gamma  100.28904
_cell_volume       286.31170
_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 0.12620 0.87380 0.25000 1.00000
  K2 K 0.87380 0.12620 0.75000 1.00000
  Ce1 Ce 0.59915 0.40085 0.25000 1.00000
  Ce2 Ce 0.40085 0.59915 0.75000 1.00000
  B1 B 0.39483 0.14624 0.75907 1.00000
  B2 B 0.85376 0.60517 0.74093 1.00000
  B3 B 0.60517 0.85376 0.24093 1.00000
  B4 B 0.14624 0.39483 0.25907 1.00000
  O1 O 0.93742 0.40979 0.22474 1.00000
  O2 O 0.59021 0.06258 0.27526 1.00000
  O3 O 0.06258 0.59021 0.77526 1.00000
  O4 O 0.40979 0.93742 0.72474 1.00000
  O5 O 0.22003 0.24805 0.14135 1.00000
  O6 O 0.75195 0.77997 0.35865 1.00000
  O7 O 0.77997 0.75195 0.85865 1.00000
  O8 O 0.24805 0.22003 0.64135 1.00000
  O9 O 0.30341 0.54355 0.41427 1.00000
  O10 O 0.45645 0.69659 0.08573 1.00000
  O11 O 0.69659 0.45645 0.58573 1.00000
  O12 O 0.54355 0.30341 0.91427 1.00000
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