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HEAS Data Platform · Materials Science Database

Co2SiNiO4

Alexandria ALEX

Alex-ID: agm004872087 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
Co2SiNiO4
Alex-ID
agm004872087
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
91.91
ų
Cell a
4.5871
Å
Cell b
4.5871
Å
Cell c
5.4197
Å
α angle
114.44
°
β angle
114.44
°
γ angle
91.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2SiNiO4
Co
2.00 · 25.0%
Si
1.00 · 12.5%
Ni
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3914
eV/atom
Formation energy
-1.4968
eV/atom
Corrected total energy
-57.2615
eV
Raw total energy
-48.5403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1927
eV
DOS at Fermi level
1.4170
Total magnetisation
6.1875
μB

Additional Information

Prototype ID

ABC2D4_565_spg1

Decomposition

Co2SiO4 Ni

Computed at

2022-07-19 02:30:02.862144

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: agm004872087).

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 agm004872087
data_agm004872087
_cell_length_a     4.58714
_cell_length_b     4.58714
_cell_length_c     5.41970
_cell_angle_alpha  114.44012
_cell_angle_beta   114.44012
_cell_angle_gamma  91.27949
_cell_volume       91.90651
_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
  Co1 Co 0.74623 0.24623 0.49247 1.00000
  Co2 Co 0.24623 0.74623 0.49247 1.00000
  Si1 Si 0.49297 0.49297 0.98594 1.00000
  Ni1 Ni 0.03934 0.03934 0.07868 1.00000
  O1 O 0.59754 0.59754 0.76927 1.00000
  O2 O 0.39971 0.80654 0.20624 1.00000
  O3 O 0.80654 0.39971 0.20624 1.00000
  O4 O 0.17173 0.17173 0.76927 1.00000
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