K2CeC2O6F
Alexandria ALEXAlex-ID: agm011129692 · Space group: C2/c (#15)
Basic Information
Formula
K2CeC2O6F
Alex-ID
agm011129692
Elements
5
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
783.60
ų
Cell a
9.9414
Å
Cell b
9.9414
Å
Cell c
12.6480
Å
α angle
86.42
°
β angle
86.42
°
γ angle
38.92
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2CeC2O6F
K
8.00 · 16.7%
Ce
4.00 · 8.3%
C
8.00 · 16.7%
O
24.00 · 50.0%
F
4.00 · 8.3%
Energy & Stability
Energy above hull
0.0126
eV/atom
Formation energy
-2.5930
eV/atom
Corrected total energy
-355.4885
eV
Raw total energy
-338.6336
eV
Electronic Structure
Indirect band gap
0.0838
eV
Direct band gap
0.0909
eV
DOS at Fermi level
19.9375
Total magnetisation
4.0005
μB
Additional Information
Prototype ID
ABC2D2E6_39_spg15
Decomposition
K4Ce2C3O9F4 K5Ce(CO3)4 KCe(CO3)2
Computed at
2024-11-07 04:54:29.244392
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: agm011129692).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011129692
data_agm011129692
_cell_length_a 9.94142
_cell_length_b 9.94142
_cell_length_c 12.64796
_cell_angle_alpha 86.41677
_cell_angle_beta 86.41677
_cell_angle_gamma 38.92143
_cell_volume 783.60423
_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 0.69305 0.52342 0.12700 1.00000
K2 K 0.47658 0.30695 0.37300 1.00000
K3 K 0.30695 0.47658 0.87300 1.00000
K4 K 0.52342 0.69305 0.62700 1.00000
K5 K 0.33335 0.15975 0.13895 1.00000
K6 K 0.84025 0.66665 0.36105 1.00000
K7 K 0.66665 0.84025 0.86105 1.00000
K8 K 0.15975 0.33335 0.63895 1.00000
Ce1 Ce 0.21294 0.90010 0.37467 1.00000
Ce2 Ce 0.09990 0.78706 0.12533 1.00000
Ce3 Ce 0.78706 0.09990 0.62533 1.00000
Ce4 Ce 0.90010 0.21294 0.87467 1.00000
C1 C 0.76488 0.34993 0.38541 1.00000
C2 C 0.65007 0.23512 0.11459 1.00000
C3 C 0.23512 0.65007 0.61459 1.00000
C4 C 0.34993 0.76488 0.88541 1.00000
C5 C 0.29244 0.11160 0.41712 1.00000
C6 C 0.88840 0.70756 0.08288 1.00000
C7 C 0.70756 0.88840 0.58288 1.00000
C8 C 0.11160 0.29244 0.91712 1.00000
O1 O 0.57926 0.54777 0.39918 1.00000
O2 O 0.45223 0.42074 0.10082 1.00000
O3 O 0.42074 0.45223 0.60082 1.00000
O4 O 0.54777 0.57926 0.89918 1.00000
O5 O 0.90018 0.29253 0.31382 1.00000
O6 O 0.70747 0.09982 0.18618 1.00000
O7 O 0.09982 0.70747 0.68618 1.00000
O8 O 0.29253 0.90018 0.81382 1.00000
O9 O 0.17748 0.80299 0.55664 1.00000
O10 O 0.19701 0.82252 0.94336 1.00000
O11 O 0.82252 0.19701 0.44336 1.00000
O12 O 0.80299 0.17748 0.05664 1.00000
O13 O 0.38454 0.99137 0.33297 1.00000
O14 O 0.00863 0.61546 0.16703 1.00000
O15 O 0.61546 0.00863 0.66703 1.00000
O16 O 0.99137 0.38454 0.83297 1.00000
O17 O 0.24240 0.06168 0.49550 1.00000
O18 O 0.93832 0.75760 0.00450 1.00000
O19 O 0.75760 0.93832 0.50450 1.00000
O20 O 0.06168 0.24240 0.99550 1.00000
O21 O 0.24768 0.27117 0.42173 1.00000
O22 O 0.72883 0.75232 0.07827 1.00000
O23 O 0.75232 0.72883 0.57827 1.00000
O24 O 0.27117 0.24768 0.92173 1.00000
F1 F 0.27436 0.84643 0.18740 1.00000
F2 F 0.15357 0.72564 0.31260 1.00000
F3 F 0.72564 0.15357 0.81260 1.00000
F4 F 0.84643 0.27436 0.68740 1.00000
