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Ba3SrNi2(TeO6)2

Alexandria ALEX

Alex-ID: agm010875741 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ba3SrNi2(TeO6)2
Alex-ID
agm010875741
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
272.18
ų
Cell a
9.9941
Å
Cell b
9.9941
Å
Cell c
9.9941
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrNi2(TeO6)2
Ba
3.00 · 15.0%
Sr
1.00 · 5.0%
Ni
2.00 · 10.0%
Te
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-2.2052
eV/atom
Corrected total energy
-128.9115
eV
Raw total energy
-116.1560
eV

Electronic Structure

Indirect band gap
1.2334
eV
Direct band gap
1.2334
eV
DOS at Fermi level
-0.0021
Total magnetisation
4.0281
μB

Additional Information

Prototype ID

AB2C2D3E12_4_spg160

Decomposition

Ba2NiTeO6 Sr2NiTeO6

Computed at

2024-04-08 07:24:26

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: agm010875741).

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 agm010875741
data_agm010875741
_cell_length_a     9.99409
_cell_length_b     9.99409
_cell_length_c     9.99409
_cell_angle_alpha  33.59109
_cell_angle_beta   33.59109
_cell_angle_gamma  33.59109
_cell_volume       272.18151
_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
  Ba1 Ba 0.12492 0.12492 0.12492 1.00000
  Ba2 Ba 0.87556 0.87556 0.87556 1.00000
  Ba3 Ba 0.37453 0.37453 0.37453 1.00000
  Sr1 Sr 0.62527 0.62527 0.62527 1.00000
  Ni1 Ni 0.99977 0.99977 0.99977 1.00000
  Ni2 Ni 0.50029 0.50029 0.50029 1.00000
  Te1 Te 0.25072 0.25072 0.25072 1.00000
  Te2 Te 0.74925 0.74925 0.74925 1.00000
  O1 O 0.61006 0.13055 0.13055 1.00000
  O2 O 0.10905 0.62975 0.62975 1.00000
  O3 O 0.37306 0.37306 0.88818 1.00000
  O4 O 0.86657 0.86657 0.39254 1.00000
  O5 O 0.13055 0.61006 0.13055 1.00000
  O6 O 0.62975 0.10905 0.62975 1.00000
  O7 O 0.88818 0.37306 0.37306 1.00000
  O8 O 0.39254 0.86657 0.86657 1.00000
  O9 O 0.13055 0.13055 0.61006 1.00000
  O10 O 0.62975 0.62975 0.10905 1.00000
  O11 O 0.37306 0.88818 0.37306 1.00000
  O12 O 0.86657 0.39254 0.86657 1.00000
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