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Ba2ZnNi2(TeO)2

Alexandria ALEX

Alex-ID: agm010693296 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2ZnNi2(TeO)2
Alex-ID
agm010693296
Elements
5
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.89
ų
Cell a
10.7070
Å
Cell b
10.7070
Å
Cell c
10.7070
Å
α angle
156.70
°
β angle
156.70
°
γ angle
33.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnNi2(TeO)2
Ba
2.00 · 22.2%
Zn
1.00 · 11.1%
Ni
2.00 · 22.2%
Te
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4577
eV/atom
Formation energy
-1.0477
eV/atom
Corrected total energy
-42.3206
eV
Raw total energy
-36.5880
eV

Electronic Structure

Indirect band gap
0.0630
eV
Direct band gap
0.2202
eV
DOS at Fermi level
0.1848
Total magnetisation
2.0242
μB

Additional Information

Prototype ID

AB2C2D2E2_0_spg139

Decomposition

BaTe Ni3Te2 BaZnTeO Ba3TeO6 Ni

Computed at

2024-03-17 19:48:48.089609

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: agm010693296).

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 agm010693296
data_agm010693296
_cell_length_a     10.70704
_cell_length_b     10.70704
_cell_length_c     10.70704
_cell_angle_alpha  156.69895
_cell_angle_beta   156.69895
_cell_angle_gamma  33.18807
_cell_volume       191.88686
_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 0.58572 0.58572 0.00000 1.00000
  Ba2 Ba 0.41428 0.41428 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.82741 0.82741 0.00000 1.00000
  Te2 Te 0.17259 0.17259 0.00000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
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