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CsTa(IO4)2

Alexandria ALEX

Alex-ID: agm004875137 · Space group: C2/m (#12)

Basic Information

Formula
CsTa(IO4)2
Alex-ID
agm004875137
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.63
ų
Cell a
5.6485
Å
Cell b
6.5242
Å
Cell c
8.0863
Å
α angle
56.96
°
β angle
69.56
°
γ angle
64.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTa(IO4)2
Cs
1.00 · 8.3%
Ta
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-1.6335
eV/atom
Corrected total energy
-75.0769
eV
Raw total energy
-69.4586
eV

Electronic Structure

Indirect band gap
2.2033
eV
Direct band gap
2.3404
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Cs2I4O11 Ta2O5

Computed at

2023-01-03 06:07:18.557301

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: agm004875137).

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 agm004875137
data_agm004875137
_cell_length_a     5.64851
_cell_length_b     6.52418
_cell_length_c     8.08626
_cell_angle_alpha  56.95610
_cell_angle_beta   69.55758
_cell_angle_gamma  64.34888
_cell_volume       222.63447
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  I1 I 0.28063 0.27483 0.16392 1.00000
  I2 I 0.71937 0.72517 0.83608 1.00000
  O1 O 0.90574 0.36918 0.81934 1.00000
  O2 O 0.68254 0.53256 0.10236 1.00000
  O3 O 0.09426 0.63082 0.18066 1.00000
  O4 O 0.31746 0.46744 0.89764 1.00000
  O5 O 0.63977 0.03726 0.17729 1.00000
  O6 O 0.36023 0.96274 0.82271 1.00000
  O7 O 0.14567 0.03726 0.17729 1.00000
  O8 O 0.85433 0.96274 0.82271 1.00000
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