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HEAS Data Platform · Materials Science Database

Zn3Si3(NiO6)2

Alexandria ALEX

Alex-ID: agm006229657 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Zn3Si3(NiO6)2
Alex-ID
agm006229657
Elements
4
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
809.39
ų
Cell a
10.1686
Å
Cell b
10.1686
Å
Cell c
10.1686
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Si3(NiO6)2
Zn
12.00 · 15.0%
Si
12.00 · 15.0%
Ni
8.00 · 10.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
-2.0458
eV/atom
Corrected total energy
-528.3399
eV
Raw total energy
-477.3180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8781
Total magnetisation
7.8334
μB

Additional Information

Prototype ID

A2B3C3D12_2_spg230

Decomposition

Zn2SiO4 Si6O13 Si(NiO2)2 NiO8

Computed at

2023-11-03 11:56:39

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: agm006229657).

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 agm006229657
data_agm006229657
_cell_length_a     10.16855
_cell_length_b     10.16855
_cell_length_c     10.16855
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       809.38574
_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
  Zn1 Zn 0.25000 0.37500 0.12500 1.00000
  Zn2 Zn 0.75000 0.12500 0.37500 1.00000
  Zn3 Zn 0.37500 0.12500 0.25000 1.00000
  Zn4 Zn 0.12500 0.37500 0.75000 1.00000
  Zn5 Zn 0.25000 0.87500 0.62500 1.00000
  Zn6 Zn 0.12500 0.25000 0.37500 1.00000
  Zn7 Zn 0.62500 0.25000 0.87500 1.00000
  Zn8 Zn 0.75000 0.62500 0.87500 1.00000
  Zn9 Zn 0.87500 0.75000 0.62500 1.00000
  Zn10 Zn 0.87500 0.62500 0.25000 1.00000
  Zn11 Zn 0.62500 0.87500 0.75000 1.00000
  Zn12 Zn 0.37500 0.75000 0.12500 1.00000
  Si1 Si 0.12500 0.75000 0.87500 1.00000
  Si2 Si 0.87500 0.25000 0.12500 1.00000
  Si3 Si 0.75000 0.37500 0.62500 1.00000
  Si4 Si 0.12500 0.87500 0.25000 1.00000
  Si5 Si 0.25000 0.12500 0.87500 1.00000
  Si6 Si 0.37500 0.62500 0.75000 1.00000
  Si7 Si 0.37500 0.25000 0.62500 1.00000
  Si8 Si 0.87500 0.12500 0.75000 1.00000
  Si9 Si 0.62500 0.37500 0.25000 1.00000
  Si10 Si 0.75000 0.87500 0.12500 1.00000
  Si11 Si 0.25000 0.62500 0.37500 1.00000
  Si12 Si 0.62500 0.75000 0.37500 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ni4 Ni 0.00000 0.00000 0.50000 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Ni6 Ni 0.00000 0.50000 0.00000 1.00000
  Ni7 Ni 0.50000 0.00000 0.50000 1.00000
  Ni8 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.58664 0.89637 0.37570 1.00000
  O2 O 0.37570 0.58664 0.89637 1.00000
  O3 O 0.28906 0.30974 0.91336 1.00000
  O4 O 0.47932 0.60363 0.19026 1.00000
  O5 O 0.30974 0.89637 0.02068 1.00000
  O6 O 0.12430 0.02068 0.21094 1.00000
  O7 O 0.37570 0.28906 0.47932 1.00000
  O8 O 0.89637 0.37570 0.58664 1.00000
  O9 O 0.19026 0.21094 0.58664 1.00000
  O10 O 0.47932 0.37570 0.28906 1.00000
  O11 O 0.89637 0.02068 0.30974 1.00000
  O12 O 0.60363 0.91336 0.12430 1.00000
  O13 O 0.91336 0.12430 0.60363 1.00000
  O14 O 0.28906 0.47932 0.37570 1.00000
  O15 O 0.58664 0.19026 0.21094 1.00000
  O16 O 0.21094 0.58664 0.19026 1.00000
  O17 O 0.02068 0.30974 0.89637 1.00000
  O18 O 0.91336 0.28906 0.30974 1.00000
  O19 O 0.02068 0.21094 0.12430 1.00000
  O20 O 0.80974 0.78906 0.41336 1.00000
  O21 O 0.19026 0.47932 0.60363 1.00000
  O22 O 0.60363 0.19026 0.47932 1.00000
  O23 O 0.21094 0.12430 0.02068 1.00000
  O24 O 0.12430 0.60363 0.91336 1.00000
  O25 O 0.41336 0.10363 0.62430 1.00000
  O26 O 0.62430 0.41336 0.10363 1.00000
  O27 O 0.71094 0.69026 0.08664 1.00000
  O28 O 0.52068 0.39637 0.80974 1.00000
  O29 O 0.69026 0.10363 0.97932 1.00000
  O30 O 0.87570 0.97932 0.78906 1.00000
  O31 O 0.62430 0.71094 0.52068 1.00000
  O32 O 0.10363 0.62430 0.41336 1.00000
  O33 O 0.87570 0.39637 0.08664 1.00000
  O34 O 0.78906 0.87570 0.97932 1.00000
  O35 O 0.39637 0.80974 0.52068 1.00000
  O36 O 0.69026 0.08664 0.71094 1.00000
  O37 O 0.80974 0.52068 0.39637 1.00000
  O38 O 0.97932 0.78906 0.87570 1.00000
  O39 O 0.08664 0.71094 0.69026 1.00000
  O40 O 0.97932 0.69026 0.10363 1.00000
  O41 O 0.78906 0.41336 0.80974 1.00000
  O42 O 0.41336 0.80974 0.78906 1.00000
  O43 O 0.71094 0.52068 0.62430 1.00000
  O44 O 0.08664 0.87570 0.39637 1.00000
  O45 O 0.39637 0.08664 0.87570 1.00000
  O46 O 0.10363 0.97932 0.69026 1.00000
  O47 O 0.52068 0.62430 0.71094 1.00000
  O48 O 0.30974 0.91336 0.28906 1.00000
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