K3CeC2(O3F)2
Alexandria ALEXAlex-ID: agm010733013 · Space group: P2_1/c (#14)
Basic Information
Formula
K3CeC2(O3F)2
Alex-ID
agm010733013
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
925.97
ų
Cell a
15.9889
Å
Cell b
8.0407
Å
Cell c
8.4117
Å
α angle
58.90
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3CeC2(O3F)2
K
12.00 · 21.4%
Ce
4.00 · 7.1%
C
8.00 · 14.3%
O
24.00 · 42.9%
F
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0034
eV/atom
Formation energy
-2.6643
eV/atom
Corrected total energy
-390.3171
eV
Raw total energy
-373.4621
eV
Electronic Structure
Indirect band gap
0.2231
eV
Direct band gap
0.2231
eV
DOS at Fermi level
12.7839
Total magnetisation
4.0009
μB
Additional Information
Prototype ID
AB2C2D3E6_4_spg14
Decomposition
K4Ce2C3O9F4 CeO2 K5Ce(CO3)4 K5Ce2F13 C
Computed at
2024-07-20 20:40:36.127811
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: agm010733013).
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 agm010733013
data_agm010733013
_cell_length_a 15.98889
_cell_length_b 8.04073
_cell_length_c 8.41165
_cell_angle_alpha 58.89883
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 925.97455
_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 0.50000 0.00000 0.50000 1.00000
K2 K 0.00000 0.00000 0.00000 1.00000
K3 K 0.99113 0.75860 0.49307 1.00000
K4 K 0.50887 0.75860 0.99307 1.00000
K5 K 0.00887 0.24140 0.50693 1.00000
K6 K 0.49113 0.24140 0.00693 1.00000
K7 K 0.50000 0.50000 0.50000 1.00000
K8 K 0.00000 0.50000 0.00000 1.00000
K9 K 0.79767 0.12731 0.25136 1.00000
K10 K 0.70233 0.12731 0.75136 1.00000
K11 K 0.20233 0.87269 0.74864 1.00000
K12 K 0.29767 0.87269 0.24864 1.00000
Ce1 Ce 0.78557 0.62328 0.25018 1.00000
Ce2 Ce 0.71443 0.62328 0.75018 1.00000
Ce3 Ce 0.21443 0.37672 0.74982 1.00000
Ce4 Ce 0.28557 0.37672 0.24982 1.00000
C1 C 0.13531 0.15750 0.23781 1.00000
C2 C 0.36469 0.15750 0.73781 1.00000
C3 C 0.86469 0.84250 0.76219 1.00000
C4 C 0.63531 0.84250 0.26219 1.00000
C5 C 0.86182 0.40345 0.73634 1.00000
C6 C 0.63818 0.40345 0.23634 1.00000
C7 C 0.13818 0.59655 0.26366 1.00000
C8 C 0.36182 0.59655 0.76366 1.00000
O1 O 0.93781 0.36708 0.72093 1.00000
O2 O 0.56219 0.36708 0.22093 1.00000
O3 O 0.06219 0.63292 0.27907 1.00000
O4 O 0.43781 0.63292 0.77907 1.00000
O5 O 0.69258 0.46541 0.09835 1.00000
O6 O 0.80742 0.46541 0.59835 1.00000
O7 O 0.30742 0.53459 0.90165 1.00000
O8 O 0.19258 0.53459 0.40165 1.00000
O9 O 0.83323 0.86045 0.61008 1.00000
O10 O 0.66677 0.86045 0.11008 1.00000
O11 O 0.16677 0.13955 0.38992 1.00000
O12 O 0.33323 0.13955 0.88992 1.00000
O13 O 0.81235 0.78574 0.90195 1.00000
O14 O 0.68765 0.78574 0.40195 1.00000
O15 O 0.18765 0.21426 0.09805 1.00000
O16 O 0.31235 0.21426 0.59805 1.00000
O17 O 0.05763 0.12629 0.22637 1.00000
O18 O 0.44237 0.12629 0.72637 1.00000
O19 O 0.94237 0.87371 0.77363 1.00000
O20 O 0.55763 0.87371 0.27363 1.00000
O21 O 0.83263 0.38684 0.88978 1.00000
O22 O 0.66737 0.38684 0.38978 1.00000
O23 O 0.16737 0.61316 0.11022 1.00000
O24 O 0.33263 0.61316 0.61022 1.00000
F1 F 0.88151 0.40033 0.27393 1.00000
F2 F 0.61849 0.40033 0.77393 1.00000
F3 F 0.11849 0.59967 0.72607 1.00000
F4 F 0.38151 0.59967 0.22607 1.00000
F5 F 0.87516 0.85481 0.22683 1.00000
F6 F 0.62484 0.85481 0.72683 1.00000
F7 F 0.12484 0.14519 0.77317 1.00000
F8 F 0.37516 0.14519 0.27317 1.00000
