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Tl2Te3MoO12

Alexandria ALEX

Alex-ID: agm030219423 · Space group: R-3m (#166)

Basic Information

Formula
Tl2Te3MoO12
Alex-ID
agm030219423
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
281.66
ų
Cell a
7.3266
Å
Cell b
7.3266
Å
Cell c
7.3266
Å
α angle
60.57
°
β angle
60.57
°
γ angle
60.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Te3MoO12
Tl
2.00 · 11.1%
Te
3.00 · 16.7%
Mo
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.5270
eV/atom
Corrected total energy
-111.9731
eV
Raw total energy
-100.0147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
2.9948
Total magnetisation
0.3687
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

Tl4Mo5O17 Tl(TeO3)2 MoO3 TeO2

Computed at

2025-01-18 16:23:58

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: agm030219423).

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 agm030219423
data_agm030219423
_cell_length_a     7.32659
_cell_length_b     7.32659
_cell_length_c     7.32659
_cell_angle_alpha  60.56719
_cell_angle_beta   60.56719
_cell_angle_gamma  60.56719
_cell_volume       281.65667
_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 0.63100 0.63100 0.63100 1.00000
  Tl2 Tl 0.36900 0.36900 0.36900 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.32149 0.32149 0.92889 1.00000
  O2 O 0.92835 0.92835 0.32174 1.00000
  O3 O 0.92835 0.32174 0.92835 1.00000
  O4 O 0.32149 0.92889 0.32149 1.00000
  O5 O 0.32174 0.92835 0.92835 1.00000
  O6 O 0.92889 0.32149 0.32149 1.00000
  O7 O 0.67851 0.67851 0.07111 1.00000
  O8 O 0.07165 0.07165 0.67826 1.00000
  O9 O 0.07165 0.67826 0.07165 1.00000
  O10 O 0.67851 0.07111 0.67851 1.00000
  O11 O 0.67826 0.07165 0.07165 1.00000
  O12 O 0.07111 0.67851 0.67851 1.00000
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