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K3Ac3UO8

Alexandria ALEX

Alex-ID: agm004684262 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3Ac3UO8
Alex-ID
agm004684262
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
321.39
ų
Cell a
7.6033
Å
Cell b
7.6033
Å
Cell c
7.7773
Å
α angle
119.27
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ac3UO8
K
3.00 · 20.0%
Ac
3.00 · 20.0%
U
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-3.0721
eV/atom
Corrected total energy
-112.6674
eV
Raw total energy
-107.0490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
3.5353
Total magnetisation
1.7876
μB

Additional Information

Prototype ID

AB3C3D8_44_spg12

Decomposition

Ac3UO7 K4UO5 Ac2O3 K

Computed at

2023-02-12 14:40:39.636321

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: agm004684262).

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 agm004684262
data_agm004684262
_cell_length_a     7.60332
_cell_length_b     7.60327
_cell_length_c     7.77733
_cell_angle_alpha  119.26833
_cell_angle_beta   89.99972
_cell_angle_gamma  120.00057
_cell_volume       321.38995
_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 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  O1 O 0.26981 0.53962 0.30947 1.00000
  O2 O 0.73019 0.46038 0.69053 1.00000
  O3 O 0.79771 0.59543 0.32848 1.00000
  O4 O 0.20229 0.40457 0.67152 1.00000
  O5 O 0.79771 0.03071 0.32847 1.00000
  O6 O 0.20229 0.96929 0.67153 1.00000
  O7 O 0.23301 0.03071 0.32847 1.00000
  O8 O 0.76699 0.96929 0.67153 1.00000
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