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Ta(IO4)2

Alexandria ALEX

Alex-ID: agm005994858 · Space group: C2/m (#12)

Basic Information

Formula
Ta(IO4)2
Alex-ID
agm005994858
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.76
ų
Cell a
5.3406
Å
Cell b
6.6734
Å
Cell c
5.6353
Å
α angle
126.31
°
β angle
91.46
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(IO4)2
Ta
1.00 · 9.1%
I
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-1.4062
eV/atom
Corrected total energy
-70.0870
eV
Raw total energy
-64.4687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1500_spg12

Decomposition

I2O5 O2 Ta2O5

Computed at

2023-09-28 06:38:23

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: agm005994858).

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 agm005994858
data_agm005994858
_cell_length_a     5.34056
_cell_length_b     6.67345
_cell_length_c     5.63526
_cell_angle_alpha  126.30846
_cell_angle_beta   91.45859
_cell_angle_gamma  90.00734
_cell_volume       161.76413
_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 0.99999 1.00000
  I1 I 0.25436 0.38959 0.77907 1.00000
  I2 I 0.74564 0.61041 0.22091 1.00000
  O1 O 0.40020 0.62554 0.25089 1.00000
  O2 O 0.59980 0.37446 0.74909 1.00000
  O3 O 0.78484 0.88657 0.18190 1.00000
  O4 O 0.22471 0.18355 0.36636 1.00000
  O5 O 0.21547 0.70494 0.81859 1.00000
  O6 O 0.21516 0.11343 0.81808 1.00000
  O7 O 0.77529 0.81645 0.63362 1.00000
  O8 O 0.78453 0.29506 0.18139 1.00000
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