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K2H2C2O5

Alexandria ALEX

Alex-ID: agm003227900 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2H2C2O5
Alex-ID
agm003227900
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
298.01
ų
Cell a
5.5785
Å
Cell b
5.5785
Å
Cell c
10.6498
Å
α angle
75.66
°
β angle
75.66
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H2C2O5
C
4.00 · 18.2%
H
4.00 · 18.2%
K
4.00 · 18.2%
O
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-1.7675
eV/atom
Corrected total energy
-142.7309
eV
Raw total energy
-135.7080
eV

Electronic Structure

Indirect band gap
3.3884
eV
Direct band gap
3.3998
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_0_spg15

Decomposition

K2H2CO4 KHCO3 C

Computed at

2021-12-10 00:24:34.812904

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: agm003227900).

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 agm003227900
data_agm003227900
_cell_length_a     5.57845
_cell_length_b     5.57845
_cell_length_c     10.64983
_cell_angle_alpha  75.65660
_cell_angle_beta   75.65660
_cell_angle_gamma  70.69762
_cell_volume       298.00739
_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
  C1 C 0.54939 0.90705 0.94818 1.00000
  C2 C 0.09295 0.45061 0.55182 1.00000
  C3 C 0.45061 0.09295 0.05182 1.00000
  C4 C 0.90705 0.54939 0.44818 1.00000
  H1 H 0.44818 0.62754 0.80836 1.00000
  H2 H 0.37246 0.55182 0.69164 1.00000
  H3 H 0.55182 0.37246 0.19164 1.00000
  H4 H 0.62754 0.44818 0.30836 1.00000
  K1 K 0.97007 0.29487 0.86810 1.00000
  K2 K 0.70513 0.02993 0.63190 1.00000
  K3 K 0.02993 0.70513 0.13190 1.00000
  K4 K 0.29487 0.97007 0.36810 1.00000
  O1 O 0.37669 0.85325 0.91028 1.00000
  O2 O 0.14675 0.62331 0.58972 1.00000
  O3 O 0.62331 0.14675 0.08972 1.00000
  O4 O 0.85325 0.37669 0.41028 1.00000
  O5 O 0.79058 0.82664 0.90852 1.00000
  O6 O 0.17336 0.20942 0.59148 1.00000
  O7 O 0.20942 0.17336 0.09148 1.00000
  O8 O 0.82664 0.79058 0.40852 1.00000
  O9 O 0.50347 0.49653 0.75000 1.00000
  O10 O 0.49653 0.50347 0.25000 1.00000
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