K2CuH4(SeO5)2

Alexandria ALEX

Alex-ID: agm006308237 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2CuH4(SeO5)2

Alex-ID

agm006308237

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

296.05

Å³

Cell a

5.2304

Cell b

6.7627

Cell c

9.1255

α angle

99.26

β angle

103.05

γ angle

104.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2CuH4(SeO5)2

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

2.00 · 10.5%

10.00 · 52.6%

Energy & Stability

Energy above hull

0.0414

eV/atom

Formation energy

-1.4092

eV/atom

Corrected total energy

-102.6619

Raw total energy

-95.6390

Electronic Structure

Indirect band gap

0.9417

Direct band gap

0.9680

DOS at Fermi level

-0.1095

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C2D4E10_112_spg2

Decomposition

K2Cu(SeO4)2 H2O

Computed at

2024-04-22 11:01:50.140226

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: agm006308237).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006308237
data_agm006308237
_cell_length_a     5.23036
_cell_length_b     6.76274
_cell_length_c     9.12545
_cell_angle_alpha  99.25723
_cell_angle_beta   103.04717
_cell_angle_gamma  104.60879
_cell_volume       296.04986
_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 0.17744 0.56042 0.29453 1.00000
  K2 K 0.82256 0.43958 0.70547 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.23893 0.20719 0.54118 1.00000
  H2 H 0.76107 0.79281 0.45882 1.00000
  H3 H 0.18127 0.11762 0.68297 1.00000
  H4 H 0.81873 0.88238 0.31703 1.00000
  Se1 Se 0.53295 0.85708 0.76620 1.00000
  Se2 Se 0.46705 0.14292 0.23380 1.00000
  O1 O 0.22753 0.89985 0.16250 1.00000
  O2 O 0.77247 0.10015 0.83750 1.00000
  O3 O 0.68241 0.74067 0.90160 1.00000
  O4 O 0.31759 0.25933 0.09840 1.00000
  O5 O 0.21875 0.86109 0.76958 1.00000
  O6 O 0.78125 0.13891 0.23042 1.00000
  O7 O 0.53533 0.74472 0.59132 1.00000
  O8 O 0.46467 0.25528 0.40868 1.00000
  O9 O 0.20471 0.24481 0.64213 1.00000
  O10 O 0.79529 0.75519 0.35787 1.00000

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