K5LiCo2As2(CO7)2

Alexandria ALEX

Alex-ID: agm010253166 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K5LiCo2As2(CO7)2

Alex-ID

agm010253166

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

389.60

Å³

Cell a

5.5945

Cell b

7.0381

Cell c

9.9051

α angle

87.63

β angle

89.36

γ angle

89.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5LiCo2As2(CO7)2

5.00 · 19.2%

1.00 · 3.8%

2.00 · 7.7%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.0226

eV/atom

Formation energy

-1.9547

eV/atom

Corrected total energy

-169.6575

Raw total energy

-156.0774

Electronic Structure

Indirect band gap

2.8576

Direct band gap

2.8702

DOS at Fermi level

0.0000

Total magnetisation

6.0206

μB

Additional Information

Prototype ID

AB2C2D2E5F14_3_spg1

Decomposition

KLiCO3 KCoAsO4 K2CO3

Computed at

2024-07-21 19:21:52.503514

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: agm010253166).

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 agm010253166
data_agm010253166
_cell_length_a     5.59450
_cell_length_b     7.03813
_cell_length_c     9.90508
_cell_angle_alpha  87.62893
_cell_angle_beta   89.36118
_cell_angle_gamma  89.04598
_cell_volume       389.60090
_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 0.24029 0.20676 0.92977 1.00000
  K2 K 0.74845 0.47463 0.74852 1.00000
  K3 K 0.24505 0.52524 0.25763 1.00000
  K4 K 0.25149 0.99794 0.27097 1.00000
  K5 K 0.75587 0.81439 0.05263 1.00000
  Li1 Li 0.83526 0.02038 0.62434 1.00000
  Co1 Co 0.77311 0.25521 0.35537 1.00000
  Co2 Co 0.22548 0.73483 0.65459 1.00000
  As1 As 0.28794 0.23801 0.58340 1.00000
  As2 As 0.70292 0.74955 0.43035 1.00000
  C1 C 0.26036 0.75366 0.91344 1.00000
  C2 C 0.74000 0.25277 0.09476 1.00000
  O1 O 0.73293 0.23009 0.96681 1.00000
  O2 O 0.05979 0.71954 0.85372 1.00000
  O3 O 0.45415 0.75653 0.83950 1.00000
  O4 O 0.17165 0.04756 0.67758 1.00000
  O5 O 0.25832 0.43086 0.68504 1.00000
  O6 O 0.86959 0.75741 0.57545 1.00000
  O7 O 0.59207 0.20494 0.54639 1.00000
  O8 O 0.40169 0.75391 0.47397 1.00000
  O9 O 0.12246 0.26131 0.43832 1.00000
  O10 O 0.75483 0.55477 0.33320 1.00000
  O11 O 0.76287 0.94687 0.32557 1.00000
  O12 O 0.54606 0.26234 0.16927 1.00000
  O13 O 0.94392 0.26105 0.15823 1.00000
  O14 O 0.26343 0.78942 0.04119 1.00000

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