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HEAS Data Platform · Materials Science Database

KU11(GeO19)2

Alexandria ALEX

Alex-ID: agm005259330 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
KU11(GeO19)2
Alex-ID
agm005259330
Elements
4
Sites
104
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,616.07
ų
Cell a
10.3498
Å
Cell b
10.3498
Å
Cell c
17.4208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU11(GeO19)2
K
2.00 · 1.9%
U
22.00 · 21.2%
Ge
4.00 · 3.8%
O
76.00 · 73.1%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-3.3140
eV/atom
Corrected total energy
-990.4898
eV
Raw total energy
-937.1158
eV

Electronic Structure

Indirect band gap
0.3684
eV
Direct band gap
0.3851
eV
DOS at Fermi level
2.5095
Total magnetisation
2.2787
μB

Additional Information

Prototype ID

AB2C11D38_0_spg163

Decomposition

K4Ge9O20 K2U2O7 KO12 UO3

Computed at

2024-10-12 18:42:30

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: agm005259330).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005259330
data_agm005259330
_cell_length_a     10.34976
_cell_length_b     10.34976
_cell_length_c     17.42084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1616.07128
_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 0.66667 0.33333 0.75000 1.00000
  K2 K 0.33333 0.66667 0.25000 1.00000
  U1 U 0.14292 0.28585 0.75000 1.00000
  U2 U 0.14292 0.85708 0.75000 1.00000
  U3 U 0.71415 0.85708 0.75000 1.00000
  U4 U 0.85708 0.71415 0.25000 1.00000
  U5 U 0.85708 0.14292 0.25000 1.00000
  U6 U 0.28585 0.14292 0.25000 1.00000
  U7 U 0.33333 0.66667 0.90128 1.00000
  U8 U 0.66667 0.33333 0.40128 1.00000
  U9 U 0.66667 0.33333 0.09872 1.00000
  U10 U 0.33333 0.66667 0.59872 1.00000
  U11 U 0.98085 0.33810 0.94040 1.00000
  U12 U 0.35724 0.01915 0.94040 1.00000
  U13 U 0.66190 0.64276 0.94040 1.00000
  U14 U 0.64276 0.66190 0.44040 1.00000
  U15 U 0.01915 0.35724 0.44040 1.00000
  U16 U 0.33810 0.98085 0.44040 1.00000
  U17 U 0.01915 0.66190 0.05960 1.00000
  U18 U 0.64276 0.98085 0.05960 1.00000
  U19 U 0.33810 0.35724 0.05960 1.00000
  U20 U 0.35724 0.33810 0.55960 1.00000
  U21 U 0.98085 0.64276 0.55960 1.00000
  U22 U 0.66190 0.01915 0.55960 1.00000
  Ge1 Ge 0.00000 0.00000 0.40048 1.00000
  Ge2 Ge 0.00000 0.00000 0.90048 1.00000
  Ge3 Ge 0.00000 0.00000 0.59952 1.00000
  Ge4 Ge 0.00000 0.00000 0.09952 1.00000
  O1 O 0.18432 0.47068 0.84608 1.00000
  O2 O 0.28636 0.81568 0.84608 1.00000
  O3 O 0.52932 0.71364 0.84608 1.00000
  O4 O 0.71364 0.52932 0.34608 1.00000
  O5 O 0.81568 0.28636 0.34608 1.00000
  O6 O 0.47068 0.18432 0.34608 1.00000
  O7 O 0.81568 0.52932 0.15392 1.00000
  O8 O 0.71364 0.18432 0.15392 1.00000
  O9 O 0.47068 0.28636 0.15392 1.00000
  O10 O 0.28636 0.47068 0.65392 1.00000
  O11 O 0.18432 0.71364 0.65392 1.00000
  O12 O 0.52932 0.81568 0.65392 1.00000
  O13 O 0.86084 0.35400 0.87061 1.00000
  O14 O 0.49316 0.13916 0.87061 1.00000
  O15 O 0.64600 0.50684 0.87061 1.00000
  O16 O 0.50684 0.64600 0.37061 1.00000
  O17 O 0.13916 0.49316 0.37061 1.00000
  O18 O 0.35400 0.86084 0.37061 1.00000
  O19 O 0.13916 0.64600 0.12939 1.00000
  O20 O 0.50684 0.86084 0.12939 1.00000
  O21 O 0.35400 0.49316 0.12939 1.00000
  O22 O 0.49316 0.35400 0.62939 1.00000
  O23 O 0.86084 0.50684 0.62939 1.00000
  O24 O 0.64600 0.13916 0.62939 1.00000
  O25 O 0.15328 0.98238 0.86869 1.00000
  O26 O 0.82910 0.84672 0.86869 1.00000
  O27 O 0.01762 0.17090 0.86869 1.00000
  O28 O 0.17090 0.01762 0.36869 1.00000
  O29 O 0.84672 0.82910 0.36869 1.00000
  O30 O 0.98238 0.15328 0.36869 1.00000
  O31 O 0.84672 0.01762 0.13131 1.00000
  O32 O 0.17090 0.15328 0.13131 1.00000
  O33 O 0.98238 0.82910 0.13131 1.00000
  O34 O 0.82910 0.98238 0.63131 1.00000
  O35 O 0.15328 0.17090 0.63131 1.00000
  O36 O 0.01762 0.84672 0.63131 1.00000
  O37 O 0.10363 0.32117 0.01453 1.00000
  O38 O 0.21754 0.89637 0.01453 1.00000
  O39 O 0.67883 0.78246 0.01453 1.00000
  O40 O 0.78246 0.67883 0.51453 1.00000
  O41 O 0.89637 0.21754 0.51453 1.00000
  O42 O 0.32117 0.10363 0.51453 1.00000
  O43 O 0.89637 0.67883 0.98547 1.00000
  O44 O 0.78246 0.10363 0.98547 1.00000
  O45 O 0.32117 0.21754 0.98547 1.00000
  O46 O 0.21754 0.32117 0.48547 1.00000
  O47 O 0.10363 0.78246 0.48547 1.00000
  O48 O 0.67883 0.89637 0.48547 1.00000
  O49 O 0.31115 0.29276 0.78255 1.00000
  O50 O 0.98161 0.68885 0.78255 1.00000
  O51 O 0.70724 0.01839 0.78255 1.00000
  O52 O 0.01839 0.70724 0.28255 1.00000
  O53 O 0.68885 0.98161 0.28255 1.00000
  O54 O 0.29276 0.31115 0.28255 1.00000
  O55 O 0.68885 0.70724 0.21745 1.00000
  O56 O 0.01839 0.31115 0.21745 1.00000
  O57 O 0.29276 0.98161 0.21745 1.00000
  O58 O 0.98161 0.29276 0.71745 1.00000
  O59 O 0.31115 0.01839 0.71745 1.00000
  O60 O 0.70724 0.68885 0.71745 1.00000
  O61 O 0.00000 0.00000 0.50000 1.00000
  O62 O 0.00000 0.00000 0.00000 1.00000
  O63 O 0.40755 0.54259 0.96675 1.00000
  O64 O 0.13504 0.59245 0.96675 1.00000
  O65 O 0.45741 0.86496 0.96675 1.00000
  O66 O 0.86496 0.45741 0.46675 1.00000
  O67 O 0.59245 0.13504 0.46675 1.00000
  O68 O 0.54259 0.40755 0.46675 1.00000
  O69 O 0.59245 0.45741 0.03325 1.00000
  O70 O 0.86496 0.40755 0.03325 1.00000
  O71 O 0.54259 0.13504 0.03325 1.00000
  O72 O 0.13504 0.54259 0.53325 1.00000
  O73 O 0.40755 0.86496 0.53325 1.00000
  O74 O 0.45741 0.59245 0.53325 1.00000
  O75 O 0.00000 0.00000 0.75000 1.00000
  O76 O 0.00000 0.00000 0.25000 1.00000
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