KCr2(P2O7)2

Alexandria ALEX

Alex-ID: agm020037296 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KCr2(P2O7)2

Alex-ID

agm020037296

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

267.60

Å³

Cell a

4.8402

Cell b

7.1723

Cell c

7.9931

α angle

90.44

β angle

92.84

γ angle

105.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCr2(P2O7)2

1.00 · 4.8%

2.00 · 9.5%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0162

eV/atom

Formation energy

-2.5795

eV/atom

Corrected total energy

-165.5724

Raw total energy

-151.7143

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0264

DOS at Fermi level

4.1525

Total magnetisation

4.9941

μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

KO12 CrPO4 Cr(PO3)3 KCrP2O7

Computed at

2024-12-05 17:02:19

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: agm020037296).

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 agm020037296
data_agm020037296
_cell_length_a     4.84023
_cell_length_b     7.17233
_cell_length_c     7.99311
_cell_angle_alpha  90.43544
_cell_angle_beta   92.84322
_cell_angle_gamma  105.03091
_cell_volume       267.60282
_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 0.99403 0.99955 0.00069 1.00000
  Cr1 Cr 0.49712 0.49958 0.00047 1.00000
  Cr2 Cr 0.99708 0.99968 0.50045 1.00000
  P1 P 0.01156 0.61675 0.75158 1.00000
  P2 P 0.98275 0.38264 0.24938 1.00000
  P3 P 0.61446 0.23819 0.69496 1.00000
  P4 P 0.37969 0.76122 0.30591 1.00000
  O1 O 0.28073 0.55295 0.80012 1.00000
  O2 O 0.71358 0.44639 0.20080 1.00000
  O3 O 0.79727 0.45000 0.63717 1.00000
  O4 O 0.19699 0.54940 0.36378 1.00000
  O5 O 0.80825 0.09999 0.68773 1.00000
  O6 O 0.18585 0.89939 0.31305 1.00000
  O7 O 0.85036 0.64127 0.90956 1.00000
  O8 O 0.14400 0.35802 0.09144 1.00000
  O9 O 0.36018 0.18614 0.56876 1.00000
  O10 O 0.63393 0.81332 0.43214 1.00000
  O11 O 0.08304 0.80329 0.65650 1.00000
  O12 O 0.91110 0.19607 0.34441 1.00000
  O13 O 0.53568 0.25883 0.87797 1.00000
  O14 O 0.45865 0.74043 0.12294 1.00000

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