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KCoPCO7

Alexandria ALEX

Alex-ID: agm003227699 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KCoPCO7
Alex-ID
agm003227699
Elements
5
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
289.59
ų
Cell a
6.0557
Å
Cell b
4.9633
Å
Cell c
10.2052
Å
α angle
70.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCoPCO7
K
2.00 · 9.1%
Co
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-1.9980
eV/atom
Corrected total energy
-159.0894
eV
Raw total energy
-145.5093
eV

Electronic Structure

Indirect band gap
0.4218
eV
Direct band gap
0.5014
eV
DOS at Fermi level
-0.0734
Total magnetisation
2.0355
μB

Additional Information

Prototype ID

ABCDE7_26_spg4

Decomposition

CoCO3 K2CoP2O7 KCo2(PO4)2 KO12 CO2

Computed at

2021-12-19 02:42:45.628968

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: agm003227699).

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 agm003227699
data_agm003227699
_cell_length_a     6.05567
_cell_length_b     4.96332
_cell_length_c     10.20524
_cell_angle_alpha  70.75609
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.59199
_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 0.72274 0.57611 0.82497 1.00000
  K2 K 0.22274 0.42389 0.17503 1.00000
  Co1 Co 0.22792 0.12239 0.65320 1.00000
  Co2 Co 0.72792 0.87761 0.34680 1.00000
  P1 P 0.72809 0.24820 0.56066 1.00000
  P2 P 0.22809 0.75180 0.43934 1.00000
  C1 C 0.22777 0.06728 0.89203 1.00000
  C2 C 0.72777 0.93272 0.10797 1.00000
  O1 O 0.72738 0.95662 0.98329 1.00000
  O2 O 0.22808 0.85468 0.84124 1.00000
  O3 O 0.22799 0.31298 0.78796 1.00000
  O4 O 0.92088 0.11463 0.66421 1.00000
  O5 O 0.53503 0.11510 0.66411 1.00000
  O6 O 0.22818 0.82698 0.57251 1.00000
  O7 O 0.72807 0.57732 0.52491 1.00000
  O8 O 0.22807 0.42268 0.47509 1.00000
  O9 O 0.72818 0.17302 0.42749 1.00000
  O10 O 0.03503 0.88490 0.33589 1.00000
  O11 O 0.42088 0.88537 0.33579 1.00000
  O12 O 0.72799 0.68702 0.21204 1.00000
  O13 O 0.72808 0.14532 0.15876 1.00000
  O14 O 0.22738 0.04338 0.01671 1.00000
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