KU2P3O14
Alexandria ALEXAlex-ID: agm005286929 · Space group: Pbcn (#60)
Basic Information
Formula
KU2P3O14
Alex-ID
agm005286929
Elements
4
Sites
80
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
1,324.07
ų
Cell a
10.4139
Å
Cell b
11.2622
Å
Cell c
11.2895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KU2P3O14
K
4.00 · 5.0%
U
8.00 · 10.0%
P
12.00 · 15.0%
O
56.00 · 70.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.0910
eV/atom
Corrected total energy
-684.5707
eV
Raw total energy
-645.2424
eV
Electronic Structure
Indirect band gap
2.3292
eV
Direct band gap
2.3334
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D14_4_spg60
Decomposition
KU2P3O14
Computed at
2023-03-30 02:26:13.389315
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: agm005286929).
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 agm005286929
data_agm005286929
_cell_length_a 10.41393
_cell_length_b 11.26217
_cell_length_c 11.28952
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1324.07381
_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 0.39470 0.00000 0.75000 1.00000
K2 K 0.10530 0.50000 0.25000 1.00000
K3 K 0.89470 0.50000 0.75000 1.00000
K4 K 0.60530 0.00000 0.25000 1.00000
U1 U 0.67920 0.80279 0.89860 1.00000
U2 U 0.17920 0.30279 0.60140 1.00000
U3 U 0.82080 0.69721 0.39860 1.00000
U4 U 0.17920 0.69721 0.89860 1.00000
U5 U 0.32080 0.19721 0.10140 1.00000
U6 U 0.32080 0.80279 0.39860 1.00000
U7 U 0.82080 0.30279 0.10140 1.00000
U8 U 0.67920 0.19721 0.60140 1.00000
P1 P 0.57905 0.50000 0.25000 1.00000
P2 P 0.43294 0.68237 0.11486 1.00000
P3 P 0.56706 0.68237 0.61486 1.00000
P4 P 0.06706 0.18237 0.88514 1.00000
P5 P 0.93294 0.81763 0.11486 1.00000
P6 P 0.92095 0.00000 0.75000 1.00000
P7 P 0.06706 0.81763 0.61486 1.00000
P8 P 0.56706 0.31763 0.88514 1.00000
P9 P 0.42095 0.50000 0.75000 1.00000
P10 P 0.07905 0.00000 0.25000 1.00000
P11 P 0.93294 0.18237 0.38514 1.00000
P12 P 0.43294 0.31763 0.38514 1.00000
O1 O 0.43164 0.76144 0.22532 1.00000
O2 O 0.76099 0.66145 0.88210 1.00000
O3 O 0.98314 0.95023 0.15202 1.00000
O4 O 0.09661 0.55579 0.90544 1.00000
O5 O 0.20148 0.15718 0.93370 1.00000
O6 O 0.56836 0.23856 0.77468 1.00000
O7 O 0.73901 0.16145 0.11790 1.00000
O8 O 0.84613 0.89832 0.80264 1.00000
O9 O 0.76099 0.33855 0.61790 1.00000
O10 O 0.70148 0.65718 0.56630 1.00000
O11 O 0.48314 0.54977 0.15202 1.00000
O12 O 0.40339 0.05579 0.09456 1.00000
O13 O 0.52772 0.27361 0.47783 1.00000
O14 O 0.93164 0.73856 0.22532 1.00000
O15 O 0.79852 0.15718 0.43370 1.00000
O16 O 0.01686 0.95023 0.65202 1.00000
O17 O 0.43164 0.23856 0.27468 1.00000
O18 O 0.97228 0.22639 0.97783 1.00000
O19 O 0.34613 0.39832 0.69736 1.00000
O20 O 0.84613 0.10168 0.69736 1.00000
O21 O 0.59661 0.05579 0.59456 1.00000
O22 O 0.48314 0.45023 0.34798 1.00000
O23 O 0.02772 0.77361 0.02217 1.00000
O24 O 0.23901 0.33855 0.11790 1.00000
O25 O 0.09661 0.44421 0.59456 1.00000
O26 O 0.23901 0.66145 0.38210 1.00000
O27 O 0.06836 0.73856 0.72532 1.00000
O28 O 0.97228 0.77361 0.52217 1.00000
O29 O 0.15387 0.89832 0.30264 1.00000
O30 O 0.93164 0.26144 0.27468 1.00000
O31 O 0.29852 0.65718 0.06630 1.00000
O32 O 0.26099 0.16145 0.61790 1.00000
O33 O 0.51686 0.45023 0.84798 1.00000
O34 O 0.90339 0.55579 0.40544 1.00000
O35 O 0.56836 0.76144 0.72532 1.00000
O36 O 0.40339 0.94421 0.40544 1.00000
O37 O 0.29852 0.34282 0.43370 1.00000
O38 O 0.52772 0.72639 0.02217 1.00000
O39 O 0.34613 0.60168 0.80264 1.00000
O40 O 0.65387 0.60168 0.30264 1.00000
O41 O 0.01686 0.04977 0.84798 1.00000
O42 O 0.47228 0.72639 0.52217 1.00000
O43 O 0.79852 0.84282 0.06630 1.00000
O44 O 0.90339 0.44421 0.09456 1.00000
O45 O 0.02772 0.22639 0.47783 1.00000
O46 O 0.47228 0.27361 0.97783 1.00000
O47 O 0.65387 0.39832 0.19736 1.00000
O48 O 0.15387 0.10168 0.19736 1.00000
O49 O 0.06836 0.26144 0.77468 1.00000
O50 O 0.26099 0.83855 0.88210 1.00000
O51 O 0.70148 0.34282 0.93370 1.00000
O52 O 0.51686 0.54977 0.65202 1.00000
O53 O 0.59661 0.94421 0.90544 1.00000
O54 O 0.73901 0.83855 0.38210 1.00000
O55 O 0.98314 0.04977 0.34798 1.00000
O56 O 0.20148 0.84282 0.56630 1.00000
