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Ta2Zn4O9

Alexandria ALEX

Alex-ID: agm003239231 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula
Ta2Zn4O9
Alex-ID
agm003239231
Elements
3
Sites
30
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
341.75
ų
Cell a
5.2441
Å
Cell b
5.2441
Å
Cell c
14.3492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Zn4O9
Ta
4.00 · 13.3%
Zn
8.00 · 26.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-2.4645
eV/atom
Corrected total energy
-220.8185
eV
Raw total energy
-208.1773
eV

Electronic Structure

Indirect band gap
2.9858
eV
Direct band gap
3.0006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_0_spg9

Decomposition

Ta2Zn3O8 ZnO

Computed at

2021-12-16 07:08:41.445008

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: agm003239231).

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 agm003239231
data_agm003239231
_cell_length_a     5.24413
_cell_length_b     5.24413
_cell_length_c     14.34918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       341.74685
_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 0.14096 1.00000
  Ta2 Ta 0.00000 0.00000 0.35904 1.00000
  Ta3 Ta 0.00000 0.00000 0.64096 1.00000
  Ta4 Ta 0.00000 0.00000 0.85904 1.00000
  Zn1 Zn 0.33333 0.66667 0.01597 1.00000
  Zn2 Zn 0.33333 0.66667 0.30013 1.00000
  Zn3 Zn 0.33333 0.66667 0.51597 1.00000
  Zn4 Zn 0.33333 0.66667 0.80013 1.00000
  Zn5 Zn 0.66667 0.33333 0.19987 1.00000
  Zn6 Zn 0.66667 0.33333 0.48403 1.00000
  Zn7 Zn 0.66667 0.33333 0.69987 1.00000
  Zn8 Zn 0.66667 0.33333 0.98403 1.00000
  O1 O 0.00000 0.71577 0.75000 1.00000
  O2 O 0.02150 0.68222 0.41577 1.00000
  O3 O 0.31778 0.97850 0.91577 1.00000
  O4 O 0.02150 0.33928 0.91577 1.00000
  O5 O 1.00000 0.28423 0.25000 1.00000
  O6 O 0.28423 0.28423 0.75000 1.00000
  O7 O 0.31778 0.33928 0.41577 1.00000
  O8 O 0.66072 0.97850 0.41577 1.00000
  O9 O 0.33928 0.31778 0.08423 1.00000
  O10 O 0.28423 1.00000 0.25000 1.00000
  O11 O 0.66072 0.68222 0.91577 1.00000
  O12 O 0.33928 0.02150 0.58423 1.00000
  O13 O 0.68222 0.66072 0.58423 1.00000
  O14 O 0.71577 0.71577 0.25000 1.00000
  O15 O 0.97850 0.66072 0.08423 1.00000
  O16 O 0.68222 0.02150 0.08423 1.00000
  O17 O 0.71577 0.00000 0.75000 1.00000
  O18 O 0.97850 0.31778 0.58423 1.00000
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