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TlZn2TeO6

Alexandria ALEX

Alex-ID: agm004949643 · Space group: C2/c (#15)

Basic Information

Formula
TlZn2TeO6
Alex-ID
agm004949643
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.77
ų
Cell a
6.7450
Å
Cell b
6.8159
Å
Cell c
6.8159
Å
α angle
86.91
°
β angle
81.79
°
γ angle
81.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZn2TeO6
Tl
2.00 · 10.0%
Zn
4.00 · 20.0%
Te
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-1.4634
eV/atom
Corrected total energy
-104.8961
eV
Raw total energy
-96.4686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1948_spg15

Decomposition

Tl6TeO12 Tl2TeO6 Zn3TeO6 Tl2TeO3

Computed at

2022-08-01 06:39:19.884042

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: agm004949643).

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 agm004949643
data_agm004949643
_cell_length_a     6.74497
_cell_length_b     6.81587
_cell_length_c     6.81587
_cell_angle_alpha  86.90630
_cell_angle_beta   81.78689
_cell_angle_gamma  81.78689
_cell_volume       306.76976
_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
  Tl1 Tl 0.25000 0.90562 0.09438 1.00000
  Tl2 Tl 0.75000 0.09438 0.90562 1.00000
  Zn1 Zn 0.38930 0.74919 0.60247 1.00000
  Zn2 Zn 0.11070 0.39753 0.25081 1.00000
  Zn3 Zn 0.61070 0.25081 0.39753 1.00000
  Zn4 Zn 0.88930 0.60247 0.74919 1.00000
  Te1 Te 0.25000 0.27445 0.72555 1.00000
  Te2 Te 0.75000 0.72555 0.27445 1.00000
  O1 O 0.25276 0.98358 0.74735 1.00000
  O2 O 0.24724 0.25265 0.01642 1.00000
  O3 O 0.74724 0.01642 0.25265 1.00000
  O4 O 0.75276 0.74735 0.98358 1.00000
  O5 O 0.45600 0.73594 0.30752 1.00000
  O6 O 0.04400 0.69248 0.26406 1.00000
  O7 O 0.54400 0.26406 0.69248 1.00000
  O8 O 0.95600 0.30752 0.73594 1.00000
  O9 O 0.20199 0.56828 0.73003 1.00000
  O10 O 0.29801 0.26997 0.43172 1.00000
  O11 O 0.79801 0.43172 0.26997 1.00000
  O12 O 0.70199 0.73003 0.56828 1.00000
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