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K4BaU3O12

Alexandria ALEX

Alex-ID: agm005276406 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K4BaU3O12
Alex-ID
agm005276406
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
348.17
ų
Cell a
7.6049
Å
Cell b
7.6049
Å
Cell c
7.6049
Å
α angle
108.68
°
β angle
108.68
°
γ angle
108.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4BaU3O12
K
4.00 · 20.0%
Ba
1.00 · 5.0%
U
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-3.2356
eV/atom
Corrected total energy
-164.4070
eV
Raw total energy
-155.9795
eV

Electronic Structure

Indirect band gap
2.0166
eV
Direct band gap
2.0801
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_9_spg229

Decomposition

BaUO4 K2UO4

Computed at

2023-05-08 07:40:35.326693

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: agm005276406).

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 agm005276406
data_agm005276406
_cell_length_a     7.60491
_cell_length_b     7.60491
_cell_length_c     7.60491
_cell_angle_alpha  108.67779
_cell_angle_beta   108.67779
_cell_angle_gamma  108.67779
_cell_volume       348.17053
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  O1 O 0.75057 0.24943 0.50000 1.00000
  O2 O 0.24943 0.50000 0.75057 1.00000
  O3 O 0.50000 0.75057 0.24943 1.00000
  O4 O 0.75057 0.50000 0.24943 1.00000
  O5 O 0.24943 0.75057 0.50000 1.00000
  O6 O 0.50000 0.24943 0.75057 1.00000
  O7 O 0.70014 0.70014 0.96895 1.00000
  O8 O 0.70014 0.96895 0.70014 1.00000
  O9 O 0.96895 0.70014 0.70014 1.00000
  O10 O 0.29986 0.29986 0.03105 1.00000
  O11 O 0.29986 0.03105 0.29986 1.00000
  O12 O 0.03105 0.29986 0.29986 1.00000
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