Navigation

HEAS Data Platform · Materials Science Database

SrNbNiBiO6

Alexandria ALEX

Alex-ID: agm011582016 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
SrNbNiBiO6
Alex-ID
agm011582016
Elements
5
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
134.23
ų
Cell a
5.7524
Å
Cell b
5.7524
Å
Cell c
5.7524
Å
α angle
59.88
°
β angle
59.88
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNbNiBiO6
Sr
1.00 · 10.0%
Nb
1.00 · 10.0%
Ni
1.00 · 10.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-2.3859
eV/atom
Corrected total energy
-75.0320
eV
Raw total energy
-68.6543
eV

Electronic Structure

Indirect band gap
2.9764
eV
Direct band gap
3.0285
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9739
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

Sr2Nb2O7 NiO Bi2O3

Computed at

2024-10-28 14:42:06

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: agm011582016).

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 agm011582016
data_agm011582016
_cell_length_a     5.75242
_cell_length_b     5.75242
_cell_length_c     5.75242
_cell_angle_alpha  59.88016
_cell_angle_beta   59.88016
_cell_angle_gamma  59.88016
_cell_volume       134.23138
_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
  Sr1 Sr 0.49592 0.49592 0.49592 1.00000
  Nb1 Nb 0.24219 0.24219 0.24219 1.00000
  Ni1 Ni 0.73386 0.73386 0.73386 1.00000
  Bi1 Bi 0.02194 0.02194 0.02194 1.00000
  O1 O 0.44261 0.91983 0.04802 1.00000
  O2 O 0.04802 0.44261 0.91983 1.00000
  O3 O 0.91983 0.04802 0.44261 1.00000
  O4 O 0.40970 0.97990 0.53795 1.00000
  O5 O 0.53795 0.40970 0.97990 1.00000
  O6 O 0.97990 0.53795 0.40970 1.00000
Get direct link