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HEAS Data Platform · Materials Science Database

KZnGaSi3Ni2(O5F)2

Alexandria ALEX

Alex-ID: agm010263236 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KZnGaSi3Ni2(O5F)2
Alex-ID
agm010263236
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
257.24
ų
Cell a
5.3519
Å
Cell b
5.3576
Å
Cell c
10.5028
Å
α angle
85.41
°
β angle
99.68
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnGaSi3Ni2(O5F)2
K
1.00 · 5.0%
Zn
1.00 · 5.0%
Ga
1.00 · 5.0%
Si
3.00 · 15.0%
Ni
2.00 · 10.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.5614
eV/atom
Corrected total energy
-136.8981
eV
Raw total energy
-125.5472
eV

Electronic Structure

Indirect band gap
3.7824
eV
Direct band gap
3.8477
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9018
μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

KGaSi3Ni3(O5F)2 Zn2SiO4 Zn(GaO2)2 K3GaF6 SiO2

Computed at

2024-12-28 07:53:07

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: agm010263236).

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 agm010263236
data_agm010263236
_cell_length_a     5.35193
_cell_length_b     5.35764
_cell_length_c     10.50277
_cell_angle_alpha  85.41341
_cell_angle_beta   99.67897
_cell_angle_gamma  119.94262
_cell_volume       257.23990
_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 0.49548 0.99849 0.98252 1.00000
  Zn1 Zn 0.33720 0.65758 0.51060 1.00000
  Ga1 Ga 0.08722 0.32955 0.77160 1.00000
  Si1 Si 0.76065 0.66713 0.77566 1.00000
  Si2 Si 0.91112 0.66857 0.23314 1.00000
  Si3 Si 0.24607 0.33278 0.23298 1.00000
  Ni1 Ni 0.99528 0.99967 0.49968 1.00000
  Ni2 Ni 0.67169 0.34065 0.49963 1.00000
  O1 O 0.02521 0.97757 0.83365 1.00000
  O2 O 0.05625 0.99995 0.17436 1.00000
  O3 O 0.84020 0.41887 0.83254 1.00000
  O4 O 0.46391 0.60482 0.82747 1.00000
  O5 O 0.06173 0.50166 0.17807 1.00000
  O6 O 0.55873 0.49757 0.17430 1.00000
  O7 O 0.02235 0.32621 0.59221 1.00000
  O8 O 0.71399 0.67098 0.61158 1.00000
  O9 O 0.95948 0.67290 0.39018 1.00000
  O10 O 0.30100 0.32885 0.38997 1.00000
  F1 F 0.36779 0.01172 0.59645 1.00000
  F2 F 0.62466 0.99448 0.39341 1.00000
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