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Cs2TlTeO4

Alexandria ALEX

Alex-ID: agm004763993 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs2TlTeO4
Alex-ID
agm004763993
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
349.48
ų
Cell a
7.4612
Å
Cell b
7.4612
Å
Cell c
7.8252
Å
α angle
116.13
°
β angle
116.13
°
γ angle
83.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlTeO4
Cs
4.00 · 25.0%
Tl
2.00 · 12.5%
Te
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4363
eV/atom
Formation energy
-1.2049
eV/atom
Corrected total energy
-73.3863
eV
Raw total energy
-67.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.5575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_617_spg15

Decomposition

Tl4O3 Cs2TeO4 Cs2TeO3

Computed at

2022-07-19 03:46:25.910882

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: agm004763993).

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 agm004763993
data_agm004763993
_cell_length_a     7.46117
_cell_length_b     7.46117
_cell_length_c     7.82517
_cell_angle_alpha  116.13054
_cell_angle_beta   116.13061
_cell_angle_gamma  83.33490
_cell_volume       349.47940
_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 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.50000 0.50000 1.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00001 1.00000
  Tl2 Tl 1.00000 0.50000 0.49999 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  O1 O 0.13478 0.74434 0.84542 1.00000
  O2 O 0.75566 0.36522 0.65458 1.00000
  O3 O 0.24434 0.63477 0.34542 1.00000
  O4 O 0.86523 0.25566 0.15458 1.00000
  O5 O 0.85789 0.79664 0.04047 1.00000
  O6 O 0.70336 0.64211 0.45954 1.00000
  O7 O 0.29664 0.35790 0.54046 1.00000
  O8 O 0.14210 0.20336 0.95954 1.00000
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