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Ta2ZnO6

Alexandria ALEX

Alex-ID: agm097793379 · Space group: Pmm2 (#25)

Basic Information

Formula
Ta2ZnO6
Alex-ID
agm097793379
Elements
3
Sites
9
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
128.87
ų
Cell a
3.9480
Å
Cell b
3.9517
Å
Cell c
8.2601
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2ZnO6
Ta
2.00 · 22.2%
Zn
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-2.8909
eV/atom
Corrected total energy
-80.7512
eV
Raw total energy
-76.5375
eV

Electronic Structure

Indirect band gap
2.4065
eV
Direct band gap
3.0171
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3395_spg123

Decomposition

Ta2Zn3O8 Ta2O5

Computed at

2025-04-07 04:50:07

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: agm097793379).

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 agm097793379
data_agm097793379
_cell_length_a     3.94803
_cell_length_b     3.95170
_cell_length_c     8.26014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01256
_cell_angle_gamma  90.00000
_cell_volume       128.86991
_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 0.88035 0.50000 0.07415 1.00000
  Ta2 Ta 0.88008 0.50000 0.53676 1.00000
  Zn1 Zn 0.69121 0.00000 0.80544 1.00000
  O1 O 0.84048 0.00000 0.03899 1.00000
  O2 O 0.35048 0.50000 0.55219 1.00000
  O3 O 0.81362 0.50000 0.80566 1.00000
  O4 O 0.35069 0.50000 0.05931 1.00000
  O5 O 0.84015 0.00000 0.57194 1.00000
  O6 O 0.85295 0.50000 0.30555 1.00000
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