K2CePWO8
Alexandria ALEXAlex-ID: agm010922149 · Space group: Ibca (#73)
Basic Information
Formula
K2CePWO8
Alex-ID
agm010922149
Elements
5
Sites
52
Space group
Ibca (#73)
Crystal system
orthorhombic
Volume
918.55
ų
Cell a
12.4199
Å
Cell b
12.4199
Å
Cell c
12.4199
Å
α angle
146.29
°
β angle
118.56
°
γ angle
71.94
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2CePWO8
K
8.00 · 15.4%
Ce
4.00 · 7.7%
P
4.00 · 7.7%
W
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0189
eV/atom
Formation energy
-2.7997
eV/atom
Corrected total energy
-410.2545
eV
Raw total energy
-370.3772
eV
Electronic Structure
Indirect band gap
0.0286
eV
Direct band gap
0.0286
eV
DOS at Fermi level
24.7496
Total magnetisation
4.0008
μB
Additional Information
Prototype ID
ABCD2E8_8_spg73
Decomposition
K2Ce2(PO4)3 K3Ce(PO4)2 K2W2O7 CeO2 WO2
Computed at
2024-09-04 16:35:31.312972
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: agm010922149).
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 agm010922149
data_agm010922149
_cell_length_a 12.41987
_cell_length_b 12.41987
_cell_length_c 12.41987
_cell_angle_alpha 146.29178
_cell_angle_beta 118.56342
_cell_angle_gamma 71.94043
_cell_volume 918.54513
_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 0.58259 0.68345 0.95420 1.00000
K2 K 0.22925 0.62839 0.54580 1.00000
K3 K 0.27075 0.81655 0.39914 1.00000
K4 K 0.91741 0.87161 0.10086 1.00000
K5 K 0.41741 0.31655 0.04580 1.00000
K6 K 0.77075 0.37161 0.45420 1.00000
K7 K 0.72925 0.18345 0.60086 1.00000
K8 K 0.08259 0.12839 0.89914 1.00000
Ce1 Ce 0.32775 0.25000 0.57775 1.00000
Ce2 Ce 0.17225 0.75000 0.92225 1.00000
Ce3 Ce 0.67225 0.75000 0.42225 1.00000
Ce4 Ce 0.82775 0.25000 0.07775 1.00000
P1 P 0.92691 0.75000 0.67691 1.00000
P2 P 0.57309 0.25000 0.82309 1.00000
P3 P 0.07309 0.25000 0.32309 1.00000
P4 P 0.42691 0.75000 0.17691 1.00000
W1 W 0.58081 0.83081 0.75000 1.00000
W2 W 0.91919 0.66919 0.25000 1.00000
W3 W 0.41919 0.16919 0.25000 1.00000
W4 W 0.08081 0.33081 0.75000 1.00000
O1 O 0.06040 0.78725 0.72494 1.00000
O2 O 0.56230 0.33546 0.77506 1.00000
O3 O 0.93770 0.71275 0.77315 1.00000
O4 O 0.43960 0.16454 0.72685 1.00000
O5 O 0.93960 0.21275 0.27506 1.00000
O6 O 0.43770 0.66454 0.22494 1.00000
O7 O 0.06230 0.28725 0.22685 1.00000
O8 O 0.56040 0.83546 0.27315 1.00000
O9 O 0.86033 0.92810 0.76816 1.00000
O10 O 0.65994 0.09217 0.73184 1.00000
O11 O 0.84006 0.57190 0.43223 1.00000
O12 O 0.63967 0.40783 0.06777 1.00000
O13 O 0.13967 0.07190 0.23184 1.00000
O14 O 0.34006 0.90783 0.26816 1.00000
O15 O 0.15994 0.42810 0.56777 1.00000
O16 O 0.36033 0.59217 0.93223 1.00000
O17 O 0.59762 0.68035 0.51357 1.00000
O18 O 0.66678 0.08405 0.98643 1.00000
O19 O 0.83322 0.81965 0.41727 1.00000
O20 O 0.90238 0.41595 0.08273 1.00000
O21 O 0.40238 0.31965 0.48643 1.00000
O22 O 0.33322 0.91595 0.01357 1.00000
O23 O 0.16678 0.18035 0.58273 1.00000
O24 O 0.09762 0.58405 0.91727 1.00000
O25 O 0.41777 0.84187 0.69880 1.00000
O26 O 0.64307 0.71897 0.80120 1.00000
O27 O 0.85693 0.65813 0.07590 1.00000
O28 O 0.08223 0.78103 0.42410 1.00000
O29 O 0.58223 0.15813 0.30120 1.00000
O30 O 0.35693 0.28103 0.19880 1.00000
O31 O 0.14307 0.34187 0.92410 1.00000
O32 O 0.91777 0.21897 0.57590 1.00000
