Navigation

HEAS Data Platform · Materials Science Database

K2CoP2O7

Alexandria ALEX

Alex-ID: agm035935153 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
K2CoP2O7
Alex-ID
agm035935153
Elements
4
Sites
48
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
733.90
ų
Cell a
7.9949
Å
Cell b
7.9949
Å
Cell c
11.4818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CoP2O7
K
8.00 · 16.7%
Co
4.00 · 8.3%
P
8.00 · 16.7%
O
28.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5235
eV/atom
Corrected total energy
-340.5474
eV
Raw total energy
-313.3873
eV

Electronic Structure

Indirect band gap
2.9972
eV
Direct band gap
2.9988
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0010
μB

Additional Information

Prototype ID

AB2C2D7_53_spg14

Decomposition

K2CoP2O7

Computed at

2024-12-01 22:09:13.215182

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: agm035935153).

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 agm035935153
data_agm035935153
_cell_length_a     7.99489
_cell_length_b     7.99489
_cell_length_c     11.48185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       733.89963
_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 0.31527 0.31527 0.00000 1.00000
  K2 K 0.68473 0.68473 0.00000 1.00000
  K3 K 0.81527 0.18473 0.50000 1.00000
  K4 K 0.18473 0.81527 0.50000 1.00000
  K5 K 0.15123 0.84877 0.00000 1.00000
  K6 K 0.65123 0.65123 0.50000 1.00000
  K7 K 0.34877 0.34877 0.50000 1.00000
  K8 K 0.84877 0.15123 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.25000 1.00000
  Co2 Co 0.00000 0.50000 0.25000 1.00000
  Co3 Co 0.00000 0.50000 0.75000 1.00000
  Co4 Co 0.50000 0.00000 0.75000 1.00000
  P1 P 0.86382 0.86382 0.71813 1.00000
  P2 P 0.13618 0.13618 0.71813 1.00000
  P3 P 0.86382 0.86382 0.28187 1.00000
  P4 P 0.36382 0.63618 0.21813 1.00000
  P5 P 0.63618 0.36382 0.21813 1.00000
  P6 P 0.63618 0.36382 0.78187 1.00000
  P7 P 0.36382 0.63618 0.78187 1.00000
  P8 P 0.13618 0.13618 0.28187 1.00000
  O1 O 0.07831 0.30126 0.34017 1.00000
  O2 O 0.92169 0.69874 0.34017 1.00000
  O3 O 0.30126 0.07831 0.65983 1.00000
  O4 O 0.80126 0.42169 0.84017 1.00000
  O5 O 0.19874 0.57831 0.84017 1.00000
  O6 O 0.42169 0.80126 0.15983 1.00000
  O7 O 0.57831 0.19874 0.15983 1.00000
  O8 O 0.69874 0.92169 0.65983 1.00000
  O9 O 0.92169 0.69874 0.65983 1.00000
  O10 O 0.07831 0.30126 0.65983 1.00000
  O11 O 0.69874 0.92169 0.34017 1.00000
  O12 O 0.19874 0.57831 0.15983 1.00000
  O13 O 0.80126 0.42169 0.15983 1.00000
  O14 O 0.57831 0.19874 0.84017 1.00000
  O15 O 0.42169 0.80126 0.84017 1.00000
  O16 O 0.30126 0.07831 0.34017 1.00000
  O17 O 0.86416 0.86416 0.84945 1.00000
  O18 O 0.13584 0.13584 0.84945 1.00000
  O19 O 0.86416 0.86416 0.15055 1.00000
  O20 O 0.36416 0.63584 0.34945 1.00000
  O21 O 0.00000 0.00000 0.33244 1.00000
  O22 O 0.50000 0.50000 0.83244 1.00000
  O23 O 0.50000 0.50000 0.16756 1.00000
  O24 O 0.00000 0.00000 0.66756 1.00000
  O25 O 0.13584 0.13584 0.15055 1.00000
  O26 O 0.36416 0.63584 0.65055 1.00000
  O27 O 0.63584 0.36416 0.65055 1.00000
  O28 O 0.63584 0.36416 0.34945 1.00000
Get direct link