K5Ce(WO4)4
Alexandria ALEXAlex-ID: agm021157789 · Space group: I4_1/a (#88)
Basic Information
Formula
K5Ce(WO4)4
Alex-ID
agm021157789
Elements
4
Sites
52
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
960.92
ų
Cell a
10.7708
Å
Cell b
10.7708
Å
Cell c
10.7708
Å
α angle
110.53
°
β angle
110.53
°
γ angle
107.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5Ce(WO4)4
K
10.00 · 19.2%
Ce
2.00 · 3.8%
W
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0433
eV/atom
Formation energy
-2.4030
eV/atom
Corrected total energy
-410.1359
eV
Raw total energy
-352.8546
eV
Electronic Structure
Indirect band gap
0.1651
eV
Direct band gap
0.1651
eV
DOS at Fermi level
13.8952
Total magnetisation
2.0002
μB
Additional Information
Prototype ID
AB4C5D16_5_spg88
Decomposition
CeO2 K2W2O7 K2WO4 W
Computed at
2024-10-01 04:40:17.755901
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: agm021157789).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm021157789
data_agm021157789
_cell_length_a 10.77076
_cell_length_b 10.77076
_cell_length_c 10.77076
_cell_angle_alpha 110.52661
_cell_angle_beta 110.52661
_cell_angle_gamma 107.38046
_cell_volume 960.91648
_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 0.50000 0.00000 1.00000
K2 K 0.25000 0.75000 0.50000 1.00000
K3 K 0.77221 0.36311 0.18158 1.00000
K4 K 0.11311 0.43153 0.09090 1.00000
K5 K 0.34063 0.02221 0.90910 1.00000
K6 K 0.18153 0.59063 0.81842 1.00000
K7 K 0.97779 0.88689 0.31842 1.00000
K8 K 0.63689 0.81847 0.40910 1.00000
K9 K 0.40937 0.22779 0.59090 1.00000
K10 K 0.56847 0.65937 0.68158 1.00000
Ce1 Ce 0.00000 0.00000 0.00000 1.00000
Ce2 Ce 0.75000 0.25000 0.50000 1.00000
W1 W 0.67594 0.09055 0.77522 1.00000
W2 W 0.84055 0.56533 0.91461 1.00000
W3 W 0.65072 0.92594 0.08539 1.00000
W4 W 0.31533 0.90072 0.22478 1.00000
W5 W 0.07406 0.15945 0.72478 1.00000
W6 W 0.90945 0.68467 0.58539 1.00000
W7 W 0.09928 0.32406 0.41461 1.00000
W8 W 0.43467 0.34928 0.27522 1.00000
O1 O 0.66812 0.19375 0.67166 1.00000
O2 O 0.94375 0.77209 0.02564 1.00000
O3 O 0.74645 0.91812 0.97436 1.00000
O4 O 0.52209 0.99645 0.32834 1.00000
O5 O 0.08188 0.05625 0.82834 1.00000
O6 O 0.80625 0.47791 0.47436 1.00000
O7 O 0.00355 0.33188 0.52564 1.00000
O8 O 0.22791 0.25355 0.17166 1.00000
O9 O 0.58419 0.13741 0.88242 1.00000
O10 O 0.88741 0.50500 0.05322 1.00000
O11 O 0.45178 0.83419 0.94678 1.00000
O12 O 0.25500 0.70178 0.11758 1.00000
O13 O 0.16581 0.11259 0.61758 1.00000
O14 O 0.86259 0.74500 0.44678 1.00000
O15 O 0.29822 0.41581 0.55322 1.00000
O16 O 0.49500 0.54822 0.38242 1.00000
O17 O 0.87084 0.13959 0.90356 1.00000
O18 O 0.88959 0.48604 0.76876 1.00000
O19 O 0.71728 0.12084 0.23124 1.00000
O20 O 0.23604 0.96728 0.09644 1.00000
O21 O 0.87916 0.11041 0.59644 1.00000
O22 O 0.86041 0.76396 0.73124 1.00000
O23 O 0.03272 0.12916 0.26876 1.00000
O24 O 0.51396 0.28272 0.40356 1.00000
O25 O 0.56044 0.89017 0.63323 1.00000
O26 O 0.64017 0.50693 0.82972 1.00000
O27 O 0.67721 0.81044 0.17028 1.00000
O28 O 0.25693 0.92721 0.36677 1.00000
O29 O 0.18956 0.35983 0.86677 1.00000
O30 O 0.10983 0.74307 0.67028 1.00000
O31 O 0.07279 0.43956 0.32972 1.00000
O32 O 0.49307 0.32279 0.13323 1.00000
