K6U5As2O23
Alexandria ALEXAlex-ID: agm005247967 · Space group: P2_1/c (#14)
Basic Information
Formula
K6U5As2O23
Alex-ID
agm005247967
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,260.13
ų
Cell a
25.0060
Å
Cell b
7.0868
Å
Cell c
7.1949
Å
α angle
81.23
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6U5As2O23
K
12.00 · 16.7%
U
10.00 · 13.9%
As
4.00 · 5.6%
O
46.00 · 63.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.0047
eV/atom
Corrected total energy
-589.1245
eV
Raw total energy
-556.8192
eV
Electronic Structure
Indirect band gap
1.7687
eV
Direct band gap
1.7715
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B5C6D23_0_spg14
Decomposition
K6U5As2O23
Computed at
2023-05-03 05:06:43.432916
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: agm005247967).
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 agm005247967
data_agm005247967
_cell_length_a 25.00600
_cell_length_b 7.08682
_cell_length_c 7.19492
_cell_angle_alpha 81.23107
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1260.13086
_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 0.38532 0.37663 0.76729 1.00000
K2 K 0.88532 0.62337 0.73271 1.00000
K3 K 0.61468 0.62337 0.23271 1.00000
K4 K 0.11468 0.37663 0.26729 1.00000
K5 K 0.54001 0.54393 0.73715 1.00000
K6 K 0.04001 0.45607 0.76285 1.00000
K7 K 0.45999 0.45607 0.26285 1.00000
K8 K 0.95999 0.54393 0.23715 1.00000
K9 K 0.29388 0.27649 0.28437 1.00000
K10 K 0.79388 0.72351 0.21563 1.00000
K11 K 0.70612 0.72351 0.71563 1.00000
K12 K 0.20612 0.27649 0.78437 1.00000
U1 U 0.41900 0.91115 0.51476 1.00000
U2 U 0.91900 0.08885 0.98524 1.00000
U3 U 0.58100 0.08885 0.48524 1.00000
U4 U 0.08100 0.91115 0.01476 1.00000
U5 U 0.35643 0.85290 0.02794 1.00000
U6 U 0.85643 0.14710 0.47206 1.00000
U7 U 0.64357 0.14710 0.97206 1.00000
U8 U 0.14357 0.85290 0.52794 1.00000
U9 U 0.50000 0.00000 0.00000 1.00000
U10 U 0.00000 0.00000 0.50000 1.00000
As1 As 0.29531 0.72227 0.54448 1.00000
As2 As 0.79531 0.27773 0.95552 1.00000
As3 As 0.70469 0.27773 0.45552 1.00000
As4 As 0.20469 0.72227 0.04448 1.00000
O1 O 0.28969 0.48230 0.57494 1.00000
O2 O 0.78969 0.51770 0.92506 1.00000
O3 O 0.71031 0.51770 0.42506 1.00000
O4 O 0.21031 0.48230 0.07494 1.00000
O5 O 0.23598 0.84120 0.52914 1.00000
O6 O 0.73598 0.15880 0.97086 1.00000
O7 O 0.76402 0.15880 0.47086 1.00000
O8 O 0.26402 0.84120 0.02914 1.00000
O9 O 0.33536 0.81923 0.35389 1.00000
O10 O 0.83536 0.18077 0.14611 1.00000
O11 O 0.66464 0.18077 0.64611 1.00000
O12 O 0.16464 0.81923 0.85389 1.00000
O13 O 0.33714 0.80223 0.71094 1.00000
O14 O 0.83714 0.19777 0.78906 1.00000
O15 O 0.66286 0.19777 0.28906 1.00000
O16 O 0.16286 0.80223 0.21094 1.00000
O17 O 0.39402 0.16407 0.46789 1.00000
O18 O 0.89402 0.83593 0.03211 1.00000
O19 O 0.60598 0.83593 0.53211 1.00000
O20 O 0.10598 0.16407 0.96789 1.00000
O21 O 0.44107 0.65393 0.55891 1.00000
O22 O 0.94107 0.34607 0.94109 1.00000
O23 O 0.55893 0.34607 0.44109 1.00000
O24 O 0.05893 0.65393 0.05891 1.00000
O25 O 0.50000 0.00000 0.50000 1.00000
O26 O 0.00000 0.00000 0.00000 1.00000
O27 O 0.42876 0.93467 0.82785 1.00000
O28 O 0.92876 0.06533 0.67215 1.00000
O29 O 0.57124 0.06533 0.17215 1.00000
O30 O 0.07124 0.93467 0.32785 1.00000
O31 O 0.56877 0.09183 0.80151 1.00000
O32 O 0.06877 0.90817 0.69849 1.00000
O33 O 0.43123 0.90817 0.19849 1.00000
O34 O 0.93123 0.09183 0.30151 1.00000
O35 O 0.34033 0.11088 0.00153 1.00000
O36 O 0.84033 0.88912 0.49847 1.00000
O37 O 0.65967 0.88912 0.99847 1.00000
O38 O 0.15967 0.11088 0.50153 1.00000
O39 O 0.36875 0.59089 0.06796 1.00000
O40 O 0.86875 0.40911 0.43204 1.00000
O41 O 0.63125 0.40911 0.93204 1.00000
O42 O 0.13125 0.59089 0.56796 1.00000
O43 O 0.52157 0.74300 0.02856 1.00000
O44 O 0.02157 0.25700 0.47144 1.00000
O45 O 0.47843 0.25700 0.97144 1.00000
O46 O 0.97843 0.74300 0.52856 1.00000
