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K2LiZnAsCO7

Alexandria ALEX

Alex-ID: agm010405253 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2LiZnAsCO7
Alex-ID
agm010405253
Elements
6
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
411.29
ų
Cell a
5.4267
Å
Cell b
8.3348
Å
Cell c
9.1734
Å
α angle
95.27
°
β angle
95.31
°
γ angle
90.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiZnAsCO7
K
4.00 · 15.4%
Li
2.00 · 7.7%
Zn
2.00 · 7.7%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-2.0454
eV/atom
Corrected total energy
-161.1350
eV
Raw total energy
-151.3030
eV

Electronic Structure

Indirect band gap
2.9315
eV
Direct band gap
3.0434
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2F7_12_spg11

Decomposition

KZnAsO4 KLiCO3

Computed at

2024-12-31 11:15:42

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: agm010405253).

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 agm010405253
data_agm010405253
_cell_length_a     5.42665
_cell_length_b     8.33483
_cell_length_c     9.17343
_cell_angle_alpha  95.26564
_cell_angle_beta   95.30683
_cell_angle_gamma  90.77537
_cell_volume       411.29276
_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 0.16403 0.99841 0.70614 1.00000
  K2 K 0.18333 0.47816 0.73678 1.00000
  K3 K 0.81667 0.52184 0.26322 1.00000
  K4 K 0.83597 0.00159 0.29386 1.00000
  Li1 Li 0.58793 0.74093 0.62768 1.00000
  Li2 Li 0.41207 0.25907 0.37232 1.00000
  Zn1 Zn 0.31266 0.83235 0.11657 1.00000
  Zn2 Zn 0.68734 0.16765 0.88343 1.00000
  As1 As 0.77170 0.76910 0.90728 1.00000
  As2 As 0.22830 0.23090 0.09272 1.00000
  C1 C 0.66880 0.24861 0.58486 1.00000
  C2 C 0.33120 0.75139 0.41514 1.00000
  O1 O 0.23739 0.72003 0.53478 1.00000
  O2 O 0.76261 0.27997 0.46522 1.00000
  O3 O 0.43165 0.22619 0.58372 1.00000
  O4 O 0.56835 0.77381 0.41628 1.00000
  O5 O 0.81768 0.23810 0.70483 1.00000
  O6 O 0.18232 0.76190 0.29517 1.00000
  O7 O 0.34726 0.22792 0.92431 1.00000
  O8 O 0.65274 0.77208 0.07569 1.00000
  O9 O 0.09200 0.78389 0.93568 1.00000
  O10 O 0.90800 0.21611 0.06432 1.00000
  O11 O 0.67003 0.92933 0.80789 1.00000
  O12 O 0.68946 0.60639 0.78582 1.00000
  O13 O 0.31054 0.39361 0.21418 1.00000
  O14 O 0.32997 0.07067 0.19211 1.00000
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