K7(CoO4)2

Alexandria ALEX

Alex-ID: agm007990143 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K7(CoO4)2

Alex-ID

agm007990143

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,287.21

Å³

Cell a

10.1045

Cell b

6.3300

Cell c

20.1606

α angle

86.58

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K7(CoO4)2

28.00 · 41.2%

8.00 · 11.8%

32.00 · 47.1%

Energy & Stability

Energy above hull

0.0044

eV/atom

Formation energy

-1.5537

eV/atom

Corrected total energy

-352.1669

Raw total energy

-314.7017

Electronic Structure

Indirect band gap

0.0253

Direct band gap

0.0253

DOS at Fermi level

25.8018

Total magnetisation

35.9996

μB

Additional Information

Prototype ID

A2B7C8_5_spg14

Decomposition

K6Co2O7 K4CoO4 K2O3

Computed at

2024-10-16 03:24:53.599939

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: agm007990143).

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 agm007990143
data_agm007990143
_cell_length_a     10.10449
_cell_length_b     6.33004
_cell_length_c     20.16060
_cell_angle_alpha  86.57937
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1287.21171
_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 0.52911 0.43082 0.14083 1.00000
  K2 K 0.02911 0.56918 0.35917 1.00000
  K3 K 0.47089 0.56918 0.85917 1.00000
  K4 K 0.97089 0.43082 0.64083 1.00000
  K5 K 0.88749 0.20386 0.46891 1.00000
  K6 K 0.38749 0.79614 0.03109 1.00000
  K7 K 0.11251 0.79614 0.53109 1.00000
  K8 K 0.61251 0.20386 0.96891 1.00000
  K9 K 0.82566 0.09203 0.11321 1.00000
  K10 K 0.32566 0.90797 0.38679 1.00000
  K11 K 0.17434 0.90797 0.88679 1.00000
  K12 K 0.67434 0.09203 0.61321 1.00000
  K13 K 0.82696 0.58494 0.18994 1.00000
  K14 K 0.32696 0.41506 0.31006 1.00000
  K15 K 0.17304 0.41506 0.81006 1.00000
  K16 K 0.67304 0.58494 0.68994 1.00000
  K17 K 0.55476 0.28158 0.45199 1.00000
  K18 K 0.05476 0.71842 0.04801 1.00000
  K19 K 0.44524 0.71842 0.54801 1.00000
  K20 K 0.94524 0.28158 0.95199 1.00000
  K21 K 0.98693 0.10593 0.28308 1.00000
  K22 K 0.48693 0.89407 0.21692 1.00000
  K23 K 0.01307 0.89407 0.71692 1.00000
  K24 K 0.51307 0.10593 0.78308 1.00000
  K25 K 0.69188 0.78431 0.36581 1.00000
  K26 K 0.19188 0.21569 0.13419 1.00000
  K27 K 0.30812 0.21569 0.63419 1.00000
  K28 K 0.80812 0.78431 0.86581 1.00000
  Co1 Co 0.21866 0.28438 0.47603 1.00000
  Co2 Co 0.71866 0.71562 0.02397 1.00000
  Co3 Co 0.78134 0.71562 0.52397 1.00000
  Co4 Co 0.28134 0.28438 0.97603 1.00000
  Co5 Co 0.34806 0.70773 0.70499 1.00000
  Co6 Co 0.15194 0.70773 0.20499 1.00000
  Co7 Co 0.84806 0.29227 0.79501 1.00000
  Co8 Co 0.65194 0.29227 0.29501 1.00000
  O1 O 0.71503 0.17075 0.22416 1.00000
  O2 O 0.21503 0.82925 0.27584 1.00000
  O3 O 0.28497 0.82925 0.77584 1.00000
  O4 O 0.78497 0.17075 0.72416 1.00000
  O5 O 0.78655 0.33998 0.34905 1.00000
  O6 O 0.28655 0.66002 0.15095 1.00000
  O7 O 0.21345 0.66002 0.65095 1.00000
  O8 O 0.71345 0.33998 0.84905 1.00000
  O9 O 0.57772 0.54487 0.27244 1.00000
  O10 O 0.07772 0.45513 0.22756 1.00000
  O11 O 0.42228 0.45513 0.72756 1.00000
  O12 O 0.92228 0.54487 0.77244 1.00000
  O13 O 0.52287 0.12369 0.32924 1.00000
  O14 O 0.02287 0.87631 0.17076 1.00000
  O15 O 0.47713 0.87631 0.67076 1.00000
  O16 O 0.97713 0.12369 0.82924 1.00000
  O17 O 0.80238 0.47722 0.05085 1.00000
  O18 O 0.19762 0.52278 0.94915 1.00000
  O19 O 0.69762 0.47722 0.55085 1.00000
  O20 O 0.34068 0.10087 0.50584 1.00000
  O21 O 0.89569 0.71616 0.45821 1.00000
  O22 O 0.39569 0.28384 0.04179 1.00000
  O23 O 0.10431 0.28384 0.54179 1.00000
  O24 O 0.60431 0.71616 0.95821 1.00000
  O25 O 0.13160 0.20223 0.40509 1.00000
  O26 O 0.63160 0.79777 0.09491 1.00000
  O27 O 0.86840 0.79777 0.59491 1.00000
  O28 O 0.36840 0.20223 0.90509 1.00000
  O29 O 0.15932 0.10087 0.00584 1.00000
  O30 O 0.65932 0.89913 0.49416 1.00000
  O31 O 0.84068 0.89913 0.99416 1.00000
  O32 O 0.30238 0.52278 0.44915 1.00000

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