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KLi2NiAsCO7

Alexandria ALEX

Alex-ID: agm010388341 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KLi2NiAsCO7
Alex-ID
agm010388341
Elements
6
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
330.16
ų
Cell a
5.2918
Å
Cell b
6.8533
Å
Cell c
9.1760
Å
α angle
96.32
°
β angle
90.46
°
γ angle
93.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2NiAsCO7
K
2.00 · 7.7%
Li
4.00 · 15.4%
Ni
2.00 · 7.7%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-1.8918
eV/atom
Corrected total energy
-167.7749
eV
Raw total energy
-153.6149
eV

Electronic Structure

Indirect band gap
2.7622
eV
Direct band gap
2.7693
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9924
μB

Additional Information

Prototype ID

ABCDE2F7_10_spg1

Decomposition

KNiAsO4 NiCO3 KLiCO3 Li3AsO4

Computed at

2024-06-24 11:51:29.928460

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: agm010388341).

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 agm010388341
data_agm010388341
_cell_length_a     5.29183
_cell_length_b     6.85333
_cell_length_c     9.17601
_cell_angle_alpha  96.32254
_cell_angle_beta   90.46038
_cell_angle_gamma  93.33395
_cell_volume       330.16408
_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 0.74296 0.31374 0.91087 1.00000
  K2 K 0.73859 0.47584 0.24626 1.00000
  Li1 Li 0.17552 0.09411 0.69871 1.00000
  Li2 Li 0.27189 0.69938 0.79721 1.00000
  Li3 Li 0.79427 0.92930 0.28115 1.00000
  Li4 Li 0.31231 0.85724 0.10771 1.00000
  Ni1 Ni 0.19577 0.20103 0.33490 1.00000
  Ni2 Ni 0.77916 0.76314 0.63645 1.00000
  As1 As 0.68972 0.23099 0.56001 1.00000
  As2 As 0.29033 0.73555 0.42841 1.00000
  C1 C 0.78446 0.76857 0.96479 1.00000
  C2 C 0.23511 0.19301 0.04676 1.00000
  O1 O 0.24053 0.21394 0.90883 1.00000
  O2 O 0.02832 0.75891 0.95327 1.00000
  O3 O 0.64071 0.76300 0.84715 1.00000
  O4 O 0.80104 0.06962 0.67548 1.00000
  O5 O 0.76432 0.46258 0.64540 1.00000
  O6 O 0.36563 0.19387 0.53717 1.00000
  O7 O 0.16966 0.77893 0.60561 1.00000
  O8 O 0.82568 0.18839 0.39191 1.00000
  O9 O 0.61625 0.77913 0.43834 1.00000
  O10 O 0.22806 0.50522 0.34127 1.00000
  O11 O 0.16925 0.88768 0.30909 1.00000
  O12 O 0.43859 0.15962 0.12059 1.00000
  O13 O 0.02783 0.20206 0.12208 1.00000
  O14 O 0.67403 0.77516 0.09062 1.00000
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