Navigation

HEAS Data Platform · Materials Science Database

TaIO

Alexandria ALEX

Alex-ID: agm002117014 · Space group: P2_1/m (#11)

Basic Information

Formula
TaIO
Alex-ID
agm002117014
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
140.22
ų
Cell a
5.4378
Å
Cell b
3.3433
Å
Cell c
7.8770
Å
α angle
90.00
°
β angle
101.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaIO
Ta
2.00 · 33.3%
I
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2954
eV/atom
Formation energy
-1.4808
eV/atom
Corrected total energy
-45.6066
eV
Raw total energy
-44.2020
eV

Electronic Structure

Indirect band gap
0.3610
eV
Direct band gap
0.4010
eV
DOS at Fermi level
0.2129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4890_spg11

Decomposition

Ta3I7 Ta Ta2O5

Computed at

2021-11-12 15:26:33.008674

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: agm002117014).

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 agm002117014
data_agm002117014
_cell_length_a     5.43784
_cell_length_b     3.34327
_cell_length_c     7.87700
_cell_angle_alpha  90.00000
_cell_angle_beta   101.72281
_cell_angle_gamma  90.00000
_cell_volume       140.21829
_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 0.76846 0.25000 0.50668 1.00000
  Ta2 Ta 0.23154 0.75000 0.49332 1.00000
  I1 I 0.18915 0.25000 0.78313 1.00000
  I2 I 0.81085 0.75000 0.21687 1.00000
  O1 O 0.37940 0.25000 0.38713 1.00000
  O2 O 0.62060 0.75000 0.61287 1.00000
Get direct link