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HEAS Data Platform · Materials Science Database

K2Co(PO3)4

Alexandria ALEX

Alex-ID: agm020000890 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2Co(PO3)4
Alex-ID
agm020000890
Elements
4
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,106.96
ų
Cell a
12.9879
Å
Cell b
7.8261
Å
Cell c
12.1957
Å
α angle
63.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Co(PO3)4
K
8.00 · 10.5%
Co
4.00 · 5.3%
P
16.00 · 21.1%
O
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.5576
eV/atom
Corrected total energy
-556.2438
eV
Raw total energy
-515.0378
eV

Electronic Structure

Indirect band gap
3.1753
eV
Direct band gap
3.1821
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C4D12_78_spg14

Decomposition

KCo(PO3)3 KPO3

Computed at

2024-10-31 09:49:43.605571

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: agm020000890).

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 agm020000890
data_agm020000890
_cell_length_a     12.98795
_cell_length_b     7.82611
_cell_length_c     12.19570
_cell_angle_alpha  63.24959
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1106.96188
_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 0.85651 0.06351 0.33543 1.00000
  K2 K 0.88595 0.44773 0.63818 1.00000
  K3 K 0.11405 0.55227 0.36182 1.00000
  K4 K 0.61405 0.44773 0.13818 1.00000
  K5 K 0.35651 0.93649 0.16457 1.00000
  K6 K 0.38595 0.55227 0.86182 1.00000
  K7 K 0.14349 0.93649 0.66457 1.00000
  K8 K 0.64349 0.06351 0.83543 1.00000
  Co1 Co 0.35350 0.74330 0.51697 1.00000
  Co2 Co 0.14650 0.74330 0.01697 1.00000
  Co3 Co 0.85350 0.25670 0.98303 1.00000
  Co4 Co 0.64650 0.25670 0.48303 1.00000
  P1 P 0.17070 0.06902 0.34462 1.00000
  P2 P 0.58865 0.57548 0.58833 1.00000
  P3 P 0.43417 0.05083 0.63184 1.00000
  P4 P 0.68694 0.60872 0.80296 1.00000
  P5 P 0.93417 0.94917 0.86816 1.00000
  P6 P 0.08865 0.42452 0.91167 1.00000
  P7 P 0.31306 0.39128 0.19704 1.00000
  P8 P 0.56583 0.94917 0.36816 1.00000
  P9 P 0.06583 0.05083 0.13184 1.00000
  P10 P 0.81306 0.60872 0.30296 1.00000
  P11 P 0.41135 0.42452 0.41167 1.00000
  P12 P 0.67070 0.93098 0.15538 1.00000
  P13 P 0.82930 0.93098 0.65538 1.00000
  P14 P 0.91135 0.57548 0.08833 1.00000
  P15 P 0.18694 0.39128 0.69704 1.00000
  P16 P 0.32930 0.06902 0.84462 1.00000
  O1 O 0.28045 0.87465 0.91372 1.00000
  O2 O 0.52462 0.43364 0.38406 1.00000
  O3 O 0.75209 0.80411 0.76771 1.00000
  O4 O 0.07396 0.04556 0.26621 1.00000
  O5 O 0.85286 0.66340 0.16637 1.00000
  O6 O 0.42604 0.04556 0.76621 1.00000
  O7 O 0.02462 0.56636 0.11594 1.00000
  O8 O 0.78045 0.12535 0.58628 1.00000
  O9 O 0.57396 0.95444 0.23379 1.00000
  O10 O 0.64460 0.39825 0.60231 1.00000
  O11 O 0.35540 0.60175 0.39769 1.00000
  O12 O 0.92604 0.95444 0.73379 1.00000
  O13 O 0.63651 0.10053 0.37028 1.00000
  O14 O 0.38602 0.25863 0.54665 1.00000
  O15 O 0.04746 0.95140 0.89165 1.00000
  O16 O 0.45254 0.95140 0.39165 1.00000
  O17 O 0.47538 0.56636 0.61594 1.00000
  O18 O 0.24259 0.56144 0.15932 1.00000
  O19 O 0.14714 0.33660 0.83363 1.00000
  O20 O 0.74791 0.80411 0.26771 1.00000
  O21 O 0.10119 0.39335 0.61503 1.00000
  O22 O 0.75741 0.43856 0.84068 1.00000
  O23 O 0.36908 0.17181 0.91334 1.00000
  O24 O 0.13651 0.89947 0.12972 1.00000
  O25 O 0.39881 0.39335 0.11503 1.00000
  O26 O 0.25209 0.19589 0.73229 1.00000
  O27 O 0.21955 0.87465 0.41372 1.00000
  O28 O 0.60119 0.60665 0.88497 1.00000
  O29 O 0.89881 0.60665 0.38497 1.00000
  O30 O 0.36349 0.89947 0.62972 1.00000
  O31 O 0.85540 0.39825 0.10231 1.00000
  O32 O 0.63092 0.82819 0.08666 1.00000
  O33 O 0.86349 0.10053 0.87028 1.00000
  O34 O 0.74259 0.43856 0.34068 1.00000
  O35 O 0.25741 0.56144 0.65932 1.00000
  O36 O 0.54746 0.04860 0.60835 1.00000
  O37 O 0.97538 0.43364 0.88406 1.00000
  O38 O 0.24791 0.19589 0.23229 1.00000
  O39 O 0.14460 0.60175 0.89769 1.00000
  O40 O 0.64714 0.66340 0.66637 1.00000
  O41 O 0.35286 0.33660 0.33363 1.00000
  O42 O 0.86908 0.82819 0.58666 1.00000
  O43 O 0.71955 0.12535 0.08628 1.00000
  O44 O 0.95254 0.04860 0.10835 1.00000
  O45 O 0.13092 0.17181 0.41334 1.00000
  O46 O 0.88602 0.74137 0.95335 1.00000
  O47 O 0.61398 0.74137 0.45335 1.00000
  O48 O 0.11398 0.25863 0.04665 1.00000
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