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HEAS Data Platform · Materials Science Database

KUAsO5

Alexandria ALEX

Alex-ID: agm005065985 · Space group: C2/c (#15)

Basic Information

Formula
KUAsO5
Alex-ID
agm005065985
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
303.03
ų
Cell a
6.4610
Å
Cell b
6.4610
Å
Cell c
8.5648
Å
α angle
107.89
°
β angle
107.89
°
γ angle
102.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KUAsO5
K
2.00 · 12.5%
U
2.00 · 12.5%
As
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-2.7145
eV/atom
Corrected total energy
-127.0943
eV
Raw total energy
-120.0714
eV

Electronic Structure

Indirect band gap
1.8635
eV
Direct band gap
1.8848
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

K2U2O7 As2O3

Computed at

2022-07-13 01:22:37.524848

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: agm005065985).

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 agm005065985
data_agm005065985
_cell_length_a     6.46101
_cell_length_b     6.46101
_cell_length_c     8.56482
_cell_angle_alpha  107.89081
_cell_angle_beta   107.89081
_cell_angle_gamma  102.98498
_cell_volume       303.03160
_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 0.32082 0.67918 0.25000 1.00000
  K2 K 0.67918 0.32082 0.75000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  As1 As 0.68255 0.31745 0.25000 1.00000
  As2 As 0.31745 0.68255 0.75000 1.00000
  O1 O 0.01348 0.98652 0.25000 1.00000
  O2 O 0.98652 0.01348 0.75000 1.00000
  O3 O 0.91120 0.26836 0.05014 1.00000
  O4 O 0.08880 0.73164 0.94986 1.00000
  O5 O 0.73164 0.08880 0.44986 1.00000
  O6 O 0.26836 0.91120 0.55014 1.00000
  O7 O 0.75804 0.61651 0.36257 1.00000
  O8 O 0.24196 0.38349 0.63743 1.00000
  O9 O 0.38349 0.24196 0.13743 1.00000
  O10 O 0.61651 0.75804 0.86257 1.00000
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