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Ta2TiZn2O8

Alexandria ALEX

Alex-ID: agm005281048 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ta2TiZn2O8
Alex-ID
agm005281048
Elements
4
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
305.37
ų
Cell a
10.1448
Å
Cell b
10.1448
Å
Cell c
5.2993
Å
α angle
89.54
°
β angle
89.54
°
γ angle
34.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2TiZn2O8
Ta
4.00 · 15.4%
Ti
2.00 · 7.7%
Zn
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1438
eV/atom
Formation energy
-2.7410
eV/atom
Corrected total energy
-218.9094
eV
Raw total energy
-207.6728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
6.6973
Total magnetisation
3.9258
μB

Additional Information

Prototype ID

AB2C2D8_5_spg2

Decomposition

Ta2O5 TiO2 Ta2Zn3O8 Zn

Computed at

2023-05-10 20:45:42.695326

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: agm005281048).

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 agm005281048
data_agm005281048
_cell_length_a     10.14481
_cell_length_b     10.14481
_cell_length_c     5.29930
_cell_angle_alpha  89.53502
_cell_angle_beta   89.53502
_cell_angle_gamma  34.05111
_cell_volume       305.36971
_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 0.26164 0.96812 0.23558 1.00000
  Ta2 Ta 0.03188 0.73836 0.26442 1.00000
  Ta3 Ta 0.73836 0.03188 0.76442 1.00000
  Ta4 Ta 0.96812 0.26164 0.73558 1.00000
  Ti1 Ti 0.62561 0.37439 0.25000 1.00000
  Ti2 Ti 0.37439 0.62561 0.75000 1.00000
  Zn1 Zn 0.43388 0.13138 0.27358 1.00000
  Zn2 Zn 0.86862 0.56612 0.22642 1.00000
  Zn3 Zn 0.56612 0.86862 0.72642 1.00000
  Zn4 Zn 0.13138 0.43388 0.77358 1.00000
  O1 O 0.19624 0.94023 0.57662 1.00000
  O2 O 0.05977 0.80376 0.92338 1.00000
  O3 O 0.80376 0.05977 0.42338 1.00000
  O4 O 0.94023 0.19624 0.07662 1.00000
  O5 O 0.42727 0.68772 0.08734 1.00000
  O6 O 0.31228 0.57273 0.41266 1.00000
  O7 O 0.57273 0.31228 0.91266 1.00000
  O8 O 0.68772 0.42727 0.58734 1.00000
  O9 O 0.27835 0.07340 0.92671 1.00000
  O10 O 0.92660 0.72165 0.57329 1.00000
  O11 O 0.84452 0.54195 0.85642 1.00000
  O12 O 0.45805 0.15548 0.64358 1.00000
  O13 O 0.15548 0.45805 0.14358 1.00000
  O14 O 0.54195 0.84452 0.35642 1.00000
  O15 O 0.07340 0.27835 0.42671 1.00000
  O16 O 0.72165 0.92660 0.07329 1.00000
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