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K2H2O7

Alexandria ALEX

Alex-ID: agm006341069 · Space group: P1 (#1)

Basic Information

Formula
K2H2O7
Alex-ID
agm006341069
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
196.24
ų
Cell a
3.8917
Å
Cell b
7.6251
Å
Cell c
7.9976
Å
α angle
123.92
°
β angle
93.69
°
γ angle
90.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H2O7
K
2.00 · 18.2%
H
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-1.1252
eV/atom
Corrected total energy
-55.7689
eV
Raw total energy
-50.8528
eV

Electronic Structure

Indirect band gap
0.0294
eV
Direct band gap
0.0664
eV
DOS at Fermi level
5.6746
Total magnetisation
4.0196
μB

Additional Information

Prototype ID

A2B2C7_878_spg12

Decomposition

H2O KH3O2 KO4

Computed at

2024-01-29 01:34:13.351603

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: agm006341069).

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 agm006341069
data_agm006341069
_cell_length_a     3.89167
_cell_length_b     7.62512
_cell_length_c     7.99764
_cell_angle_alpha  123.92350
_cell_angle_beta   93.68918
_cell_angle_gamma  90.45744
_cell_volume       196.24452
_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 0.24391 0.33843 0.14168 1.00000
  K2 K 0.25276 0.91497 0.21311 1.00000
  H1 H 0.78732 0.28709 0.40163 1.00000
  H2 H 0.80646 0.73206 0.48418 1.00000
  O1 O 0.62698 0.74713 0.39864 1.00000
  O2 O 0.75845 0.18360 0.25580 1.00000
  O3 O 0.59839 0.24156 0.66816 1.00000
  O4 O 0.09066 0.69242 0.64161 1.00000
  O5 O 0.19752 0.86113 0.80809 1.00000
  O6 O 0.75352 0.63928 0.20305 1.00000
  O7 O 0.38404 0.36232 0.78406 1.00000
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