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HEAS Data Platform · Materials Science Database

K2U2O7

Alexandria ALEX

Alex-ID: agm005285602 · Space group: Pm (#6)

Basic Information

Formula
K2U2O7
Alex-ID
agm005285602
Elements
3
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
191.74
ų
Cell a
4.0495
Å
Cell b
6.9892
Å
Cell c
7.1616
Å
α angle
71.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2U2O7
K
2.00 · 18.2%
U
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-3.2682
eV/atom
Corrected total energy
-95.4388
eV
Raw total energy
-90.5227
eV

Electronic Structure

Indirect band gap
1.4242
eV
Direct band gap
1.4267
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_560_spg6

Decomposition

K2U2O7

Computed at

2023-04-21 11:09:22.845443

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: agm005285602).

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 agm005285602
data_agm005285602
_cell_length_a     4.04952
_cell_length_b     6.98919
_cell_length_c     7.16160
_cell_angle_alpha  71.08086
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.74352
_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 0.50214 0.49181 1.00000
  K2 K 0.50000 0.99697 0.50606 1.00000
  U1 U 0.00000 0.02047 0.99645 1.00000
  U2 U 0.50000 0.48678 0.98984 1.00000
  O1 O 0.50000 0.40364 0.27128 1.00000
  O2 O 0.00000 0.91535 0.27161 1.00000
  O3 O 0.50000 0.58417 0.70806 1.00000
  O4 O 0.00000 0.10422 0.72115 1.00000
  O5 O 0.50000 0.15563 0.00824 1.00000
  O6 O 0.00000 0.38529 0.98186 1.00000
  O7 O 0.50000 0.80233 0.98264 1.00000
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