Navigation

HEAS Data Platform · Materials Science Database

KBa3ZnSi4NiO14

Alexandria ALEX

Alex-ID: agm010376347 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KBa3ZnSi4NiO14
Alex-ID
agm010376347
Elements
6
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
372.84
ų
Cell a
5.5979
Å
Cell b
8.1687
Å
Cell c
8.1542
Å
α angle
90.43
°
β angle
90.44
°
γ angle
90.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa3ZnSi4NiO14
K
1.00 · 4.2%
Ba
3.00 · 12.5%
Zn
1.00 · 4.2%
Si
4.00 · 16.7%
Ni
1.00 · 4.2%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-2.8845
eV/atom
Corrected total energy
-174.2684
eV
Raw total energy
-162.2723
eV

Electronic Structure

Indirect band gap
1.3002
eV
Direct band gap
1.3394
eV
DOS at Fermi level
-0.0010
Total magnetisation
2.8789
μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

KO4 Ba2ZnSi2O7 BaSiO3 Si(NiO2)2 K2Zn(SiO3)2 NiO

Computed at

2024-04-09 14:40:56.926176

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: agm010376347).

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 agm010376347
data_agm010376347
_cell_length_a     5.59792
_cell_length_b     8.16874
_cell_length_c     8.15418
_cell_angle_alpha  90.43195
_cell_angle_beta   90.43776
_cell_angle_gamma  90.42453
_cell_volume       372.84180
_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 0.49197 0.33466 0.83157 1.00000
  Ba1 Ba 0.50751 0.16790 0.33947 1.00000
  Ba2 Ba 0.48979 0.65508 0.16010 1.00000
  Ba3 Ba 0.50947 0.83309 0.66379 1.00000
  Zn1 Zn 0.00149 0.49890 0.49980 1.00000
  Si1 Si 0.03286 0.13541 0.63904 1.00000
  Si2 Si 0.96363 0.36217 0.13569 1.00000
  Si3 Si 0.03784 0.86274 0.35909 1.00000
  Si4 Si 0.96571 0.64100 0.86558 1.00000
  Ni1 Ni 0.99988 0.00098 0.99898 1.00000
  O1 O 0.74584 0.13024 0.63987 1.00000
  O2 O 0.24976 0.35993 0.14970 1.00000
  O3 O 0.74997 0.86014 0.35261 1.00000
  O4 O 0.25187 0.65830 0.86960 1.00000
  O5 O 0.16767 0.30449 0.58389 1.00000
  O6 O 0.83591 0.18301 0.07995 1.00000
  O7 O 0.17664 0.69310 0.40974 1.00000
  O8 O 0.82496 0.81142 0.93364 1.00000
  O9 O 0.83674 0.59815 0.68935 1.00000
  O10 O 0.17174 0.92664 0.18658 1.00000
  O11 O 0.81766 0.41864 0.30231 1.00000
  O12 O 0.16324 0.07027 0.81383 1.00000
  O13 O 0.86887 0.49618 0.99469 1.00000
  O14 O 0.13898 0.99756 0.50115 1.00000
Get direct link