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CsTaTeO6

Alexandria ALEX

Alex-ID: agm018917587 · Space group: Imma (#74)

Basic Information

Formula
CsTaTeO6
Alex-ID
agm018917587
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
284.74
ų
Cell a
7.3846
Å
Cell b
7.3846
Å
Cell c
7.3846
Å
α angle
120.47
°
β angle
119.52
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTaTeO6
Cs
2.00 · 11.1%
Ta
2.00 · 11.1%
Te
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4375
eV/atom
Corrected total energy
-135.0746
eV
Raw total energy
-126.6471
eV

Electronic Structure

Indirect band gap
2.0970
eV
Direct band gap
2.5503
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CsTaTeO6

Computed at

2025-02-25 15:27:18

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: agm018917587).

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 agm018917587
data_agm018917587
_cell_length_a     7.38456
_cell_length_b     7.38456
_cell_length_c     7.38456
_cell_angle_alpha  120.47079
_cell_angle_beta   119.52058
_cell_angle_gamma  90.00945
_cell_volume       284.74133
_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 0.12108 0.87108 0.25000 1.00000
  Cs2 Cs 0.87892 0.12892 0.75000 1.00000
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  O1 O 0.42798 0.17798 0.25000 1.00000
  O2 O 0.81198 0.56198 0.25000 1.00000
  O3 O 0.80916 0.56598 0.63056 1.00000
  O4 O 0.43542 0.17860 0.86944 1.00000
  O5 O 0.80916 0.17860 0.24318 1.00000
  O6 O 0.43542 0.56598 0.25682 1.00000
  O7 O 0.57202 0.82202 0.75000 1.00000
  O8 O 0.18802 0.43802 0.75000 1.00000
  O9 O 0.19084 0.43402 0.36944 1.00000
  O10 O 0.56458 0.82140 0.13056 1.00000
  O11 O 0.19084 0.82140 0.75682 1.00000
  O12 O 0.56458 0.43402 0.74318 1.00000
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