Navigation

HEAS Data Platform · Materials Science Database

K3ZnSiCO7

Alexandria ALEX

Alex-ID: agm010967322 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K3ZnSiCO7
Alex-ID
agm010967322
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
393.79
ų
Cell a
6.4261
Å
Cell b
5.6065
Å
Cell c
10.9310
Å
α angle
89.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3ZnSiCO7
K
6.00 · 23.1%
Zn
2.00 · 7.7%
Si
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-2.2066
eV/atom
Corrected total energy
-165.2508
eV
Raw total energy
-155.4187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
16.8334
Total magnetisation
2.1316
μB

Additional Information

Prototype ID

ABCD3E7_7_spg11

Decomposition

KO4 K2Zn(SiO3)2 K2CO3 K2Zn(Si2O5)2 ZnO

Computed at

2024-05-28 13:59:46.577178

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: agm010967322).

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 agm010967322
data_agm010967322
_cell_length_a     6.42612
_cell_length_b     5.60653
_cell_length_c     10.93101
_cell_angle_alpha  89.21868
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.78822
_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 0.75000 0.24373 0.10195 1.00000
  K2 K 0.25000 0.75627 0.89805 1.00000
  K3 K 0.00909 0.74353 0.26312 1.00000
  K4 K 0.49091 0.74353 0.26312 1.00000
  K5 K 0.50909 0.25647 0.73688 1.00000
  K6 K 0.99091 0.25647 0.73688 1.00000
  Zn1 Zn 0.25000 0.20273 0.41598 1.00000
  Zn2 Zn 0.75000 0.79727 0.58402 1.00000
  Si1 Si 0.75000 0.29395 0.42272 1.00000
  Si2 Si 0.25000 0.70605 0.57728 1.00000
  C1 C 0.25000 0.25132 0.04867 1.00000
  C2 C 0.75000 0.74868 0.95133 1.00000
  O1 O 0.75000 0.74402 0.07048 1.00000
  O2 O 0.25000 0.25598 0.92952 1.00000
  O3 O 0.25000 0.04866 0.10595 1.00000
  O4 O 0.75000 0.95134 0.89405 1.00000
  O5 O 0.25000 0.44963 0.10722 1.00000
  O6 O 0.75000 0.55037 0.89278 1.00000
  O7 O 0.75000 0.58528 0.44332 1.00000
  O8 O 0.25000 0.41472 0.55668 1.00000
  O9 O 0.25000 0.85410 0.44735 1.00000
  O10 O 0.75000 0.14590 0.55265 1.00000
  O11 O 0.96006 0.23432 0.33933 1.00000
  O12 O 0.53994 0.23432 0.33933 1.00000
  O13 O 0.46006 0.76568 0.66067 1.00000
  O14 O 0.03994 0.76568 0.66067 1.00000
Get direct link