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Tl2NiTeO6

Alexandria ALEX

Alex-ID: agm004949600 · Space group: P1 (#1)

Basic Information

Formula
Tl2NiTeO6
Alex-ID
agm004949600
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.80
ų
Cell a
5.3557
Å
Cell b
6.9988
Å
Cell c
6.9435
Å
α angle
47.92
°
β angle
58.83
°
γ angle
59.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2NiTeO6
Tl
2.00 · 20.0%
Ni
1.00 · 10.0%
Te
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-1.0912
eV/atom
Corrected total energy
-54.3195
eV
Raw total energy
-47.9417
eV

Electronic Structure

Indirect band gap
1.6048
eV
Direct band gap
1.7872
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9653
μB

Additional Information

Prototype ID

ABC2D6_1887_spg1

Decomposition

Tl6TeO12 Tl2TeO6 Ni3TeO6 Tl2TeO3

Computed at

2022-07-31 00:46:02.296232

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: agm004949600).

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 agm004949600
data_agm004949600
_cell_length_a     5.35566
_cell_length_b     6.99883
_cell_length_c     6.94348
_cell_angle_alpha  47.91866
_cell_angle_beta   58.82879
_cell_angle_gamma  59.40200
_cell_volume       159.80132
_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 0.52270 0.50141 0.36648 1.00000
  Tl2 Tl 0.10978 0.00280 0.86535 1.00000
  Ni1 Ni 0.82258 0.79950 0.58058 1.00000
  Te1 Te 0.31611 0.35636 0.01288 1.00000
  O1 O 0.49105 0.13425 0.48608 1.00000
  O2 O 0.13857 0.87108 0.24190 1.00000
  O3 O 0.93264 0.62758 0.08671 1.00000
  O4 O 0.48956 0.62593 0.87394 1.00000
  O5 O 0.69471 0.26422 0.75243 1.00000
  O6 O 0.14390 0.47846 0.74886 1.00000
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