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CsKU2O7

Alexandria ALEX

Alex-ID: agm077703530 · Space group: Pm (#6)

Basic Information

Formula
CsKU2O7
Alex-ID
agm077703530
Elements
4
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
209.03
ų
Cell a
4.2891
Å
Cell b
4.2906
Å
Cell c
11.4611
Å
α angle
90.00
°
β angle
97.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKU2O7
Cs
1.00 · 9.1%
K
1.00 · 9.1%
U
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-3.2866
eV/atom
Corrected total energy
-95.3951
eV
Raw total energy
-90.4791
eV

Electronic Structure

Indirect band gap
1.7088
eV
Direct band gap
1.7838
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_32_spg38

Decomposition

K2U2O7 Cs2U2O7

Computed at

2025-01-09 23:19:04

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: agm077703530).

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 agm077703530
data_agm077703530
_cell_length_a     4.28911
_cell_length_b     4.29060
_cell_length_c     11.46114
_cell_angle_alpha  90.00000
_cell_angle_beta   97.66488
_cell_angle_gamma  90.00000
_cell_volume       209.03309
_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
  Cs1 Cs 0.14682 0.50000 0.46564 1.00000
  K1 K 0.98482 0.50000 0.00101 1.00000
  U1 U 0.41784 0.00000 0.81312 1.00000
  U2 U 0.55279 0.00000 0.19087 1.00000
  O1 O 0.35414 0.00000 0.64639 1.00000
  O2 O 0.61321 0.00000 0.35900 1.00000
  O3 O 0.42138 0.50000 0.82596 1.00000
  O4 O 0.54985 0.50000 0.18286 1.00000
  O5 O 0.92291 0.00000 0.82784 1.00000
  O6 O 0.04988 0.00000 0.18278 1.00000
  O7 O 0.48636 0.00000 0.00453 1.00000
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