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TaZn2NiO6

Alexandria ALEX

Alex-ID: agm005246002 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TaZn2NiO6
Alex-ID
agm005246002
Elements
4
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.50
ų
Cell a
7.6267
Å
Cell b
5.2439
Å
Cell c
5.3157
Å
α angle
88.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaZn2NiO6
Ta
2.00 · 10.0%
Zn
4.00 · 20.0%
Ni
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-1.9458
eV/atom
Corrected total energy
-138.7999
eV
Raw total energy
-126.0445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
6.6177
Total magnetisation
1.9536
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

NiO8 Ta2Ni4O9 Ta2NiO6 ZnO

Computed at

2023-05-08 12:22:58.362840

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: agm005246002).

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 agm005246002
data_agm005246002
_cell_length_a     7.62672
_cell_length_b     5.24386
_cell_length_c     5.31566
_cell_angle_alpha  88.27941
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.49608
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.25000 0.98691 0.97833 1.00000
  Zn2 Zn 0.25000 0.49743 0.45440 1.00000
  Zn3 Zn 0.75000 0.50257 0.54560 1.00000
  Zn4 Zn 0.75000 0.01309 0.02167 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.56270 0.83146 0.82440 1.00000
  O2 O 0.43626 0.31827 0.67164 1.00000
  O3 O 0.43730 0.16854 0.17560 1.00000
  O4 O 0.93626 0.68173 0.32836 1.00000
  O5 O 0.75000 0.12261 0.43580 1.00000
  O6 O 0.56374 0.68173 0.32836 1.00000
  O7 O 0.06374 0.31827 0.67164 1.00000
  O8 O 0.93730 0.83146 0.82440 1.00000
  O9 O 0.25000 0.61403 0.08155 1.00000
  O10 O 0.06270 0.16854 0.17560 1.00000
  O11 O 0.75000 0.38597 0.91845 1.00000
  O12 O 0.25000 0.87739 0.56420 1.00000
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