KInP4(H2O7)2

Alexandria ALEX

Alex-ID: agm006325653 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KInP4(H2O7)2

Alex-ID

agm006325653

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

310.49

Å³

Cell a

5.2730

Cell b

7.8085

Cell c

8.0868

α angle

81.26

β angle

81.31

γ angle

71.66

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KInP4(H2O7)2

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3232

eV/atom

Corrected total energy

-163.6117

Raw total energy

-153.7796

Electronic Structure

Indirect band gap

4.7059

Direct band gap

4.7216

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC4D4E14_7_spg2

Decomposition

KInP4(H2O7)2

Computed at

2024-02-24 13:05:59

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: agm006325653).

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 agm006325653
data_agm006325653
_cell_length_a     5.27304
_cell_length_b     7.80846
_cell_length_c     8.08675
_cell_angle_alpha  81.25886
_cell_angle_beta   81.31219
_cell_angle_gamma  71.66396
_cell_volume       310.49283
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  P1 P 0.38893 0.59436 0.24708 1.00000
  P2 P 0.61107 0.40564 0.75292 1.00000
  P3 P 0.32166 0.22129 0.31674 1.00000
  P4 P 0.67834 0.77871 0.68326 1.00000
  H1 H 0.09718 0.77230 0.43479 1.00000
  H2 H 0.90282 0.22770 0.56521 1.00000
  H3 H 0.31069 0.99433 0.61201 1.00000
  H4 H 0.68931 0.00567 0.38799 1.00000
  O1 O 0.17889 0.14831 0.47526 1.00000
  O2 O 0.82111 0.85169 0.52474 1.00000
  O3 O 0.19504 0.24997 0.15342 1.00000
  O4 O 0.80496 0.75003 0.84658 1.00000
  O5 O 0.22283 0.64439 0.09729 1.00000
  O6 O 0.77717 0.35561 0.90271 1.00000
  O7 O 0.33713 0.41494 0.35519 1.00000
  O8 O 0.66287 0.58506 0.64481 1.00000
  O9 O 0.31315 0.43369 0.79698 1.00000
  O10 O 0.68685 0.56631 0.20302 1.00000
  O11 O 0.28691 0.74309 0.36949 1.00000
  O12 O 0.71309 0.25691 0.63051 1.00000
  O13 O 0.38070 0.90525 0.71380 1.00000
  O14 O 0.61930 0.09475 0.28620 1.00000

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