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KCu2H2(SeO5)2

Alexandria ALEX

Alex-ID: agm005239393 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
KCu2H2(SeO5)2
Alex-ID
agm005239393
Elements
5
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.67
ų
Cell a
7.0304
Å
Cell b
7.0304
Å
Cell c
10.9540
Å
α angle
46.81
°
β angle
46.81
°
γ angle
56.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu2H2(SeO5)2
K
1.00 · 5.9%
Cu
2.00 · 11.8%
H
2.00 · 11.8%
Se
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-1.1850
eV/atom
Corrected total energy
-92.6092
eV
Raw total energy
-85.5863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.9141
Total magnetisation
1.0545
μB

Additional Information

Prototype ID

AB2C2D2E10_42_spg12

Decomposition

CuH2SeO5 K2Cu(SeO4)2 CuO5 Cu5O6

Computed at

2023-05-07 15:00:34.061305

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: agm005239393).

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 agm005239393
data_agm005239393
_cell_length_a     7.03045
_cell_length_b     7.03045
_cell_length_c     10.95397
_cell_angle_alpha  46.80547
_cell_angle_beta   46.80547
_cell_angle_gamma  56.09735
_cell_volume       283.67351
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.30591 0.30591 0.38951 1.00000
  H2 H 0.69409 0.69409 0.61049 1.00000
  Se1 Se 0.95795 0.95795 0.29165 1.00000
  Se2 Se 0.04205 0.04205 0.70835 1.00000
  O1 O 0.82890 0.82890 0.28782 1.00000
  O2 O 0.17110 0.17110 0.71218 1.00000
  O3 O 0.80695 0.80695 0.55043 1.00000
  O4 O 0.19305 0.19305 0.44957 1.00000
  O5 O 0.27421 0.80927 0.26825 1.00000
  O6 O 0.80927 0.27421 0.26825 1.00000
  O7 O 0.72579 0.19073 0.73175 1.00000
  O8 O 0.19073 0.72579 0.73175 1.00000
  O9 O 0.17478 0.17478 0.00725 1.00000
  O10 O 0.82522 0.82522 0.99275 1.00000
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