K2CdP4(HO2)8

Alexandria ALEX

Alex-ID: agm006304091 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2CdP4(HO2)8

Alex-ID

agm006304091

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

396.21

Å³

Cell a

7.0113

Cell b

7.6974

Cell c

7.7709

α angle

79.06

β angle

74.62

γ angle

83.66

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2CdP4(HO2)8

2.00 · 6.5%

1.00 · 3.2%

4.00 · 12.9%

8.00 · 25.8%

16.00 · 51.6%

Energy & Stability

Energy above hull

0.0022

eV/atom

Formation energy

-2.1402

eV/atom

Corrected total energy

-196.3624

Raw total energy

-185.1258

Electronic Structure

Indirect band gap

4.6914

Direct band gap

4.6914

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D8E16_1_spg2

Decomposition

CdP2(H4O5)2 KP2H5O8 KP(HO2)2 Cd2P2O7

Computed at

2025-01-22 15:59:33

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: agm006304091).

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 agm006304091
data_agm006304091
_cell_length_a     7.01131
_cell_length_b     7.69737
_cell_length_c     7.77094
_cell_angle_alpha  79.06180
_cell_angle_beta   74.61698
_cell_angle_gamma  83.65835
_cell_volume       396.21428
_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 0.61924 0.25524 0.79744 1.00000
  K2 K 0.38076 0.74476 0.20256 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  P1 P 0.24219 0.68637 0.74137 1.00000
  P2 P 0.75781 0.31363 0.25863 1.00000
  P3 P 0.81466 0.76928 0.74283 1.00000
  P4 P 0.18534 0.23072 0.25717 1.00000
  H1 H 0.54035 0.76242 0.57446 1.00000
  H2 H 0.45965 0.23758 0.42554 1.00000
  H3 H 0.75481 0.55211 0.98142 1.00000
  H4 H 0.24519 0.44789 0.01858 1.00000
  H5 H 0.87157 0.79725 0.36802 1.00000
  H6 H 0.12843 0.20275 0.63198 1.00000
  H7 H 0.88724 0.66922 0.22552 1.00000
  H8 H 0.11276 0.33078 0.77448 1.00000
  O1 O 0.24874 0.80786 0.87139 1.00000
  O2 O 0.75126 0.19214 0.12861 1.00000
  O3 O 0.41009 0.71750 0.56090 1.00000
  O4 O 0.58991 0.28250 0.43910 1.00000
  O5 O 0.23911 0.48943 0.82488 1.00000
  O6 O 0.76089 0.51057 0.17512 1.00000
  O7 O 0.05132 0.73798 0.65700 1.00000
  O8 O 0.94868 0.26202 0.34300 1.00000
  O9 O 0.77776 0.90304 0.87014 1.00000
  O10 O 0.22224 0.09696 0.12986 1.00000
  O11 O 0.73117 0.81903 0.57790 1.00000
  O12 O 0.26883 0.18097 0.42210 1.00000
  O13 O 0.73936 0.58311 0.84869 1.00000
  O14 O 0.26064 0.41689 0.15131 1.00000
  O15 O 0.95016 0.77009 0.24755 1.00000
  O16 O 0.04984 0.22991 0.75245 1.00000

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