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TlNiTeO4

Alexandria ALEX

Alex-ID: agm005049697 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TlNiTeO4
Alex-ID
agm005049697
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
244.72
ų
Cell a
5.8427
Å
Cell b
5.8351
Å
Cell c
8.5391
Å
α angle
90.00
°
β angle
122.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlNiTeO4
Tl
2.00 · 14.3%
Ni
2.00 · 14.3%
Te
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2461
eV/atom
Formation energy
-1.0147
eV/atom
Corrected total energy
-76.4549
eV
Raw total energy
-66.5086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
4.9954
Total magnetisation
5.5209
μB

Additional Information

Prototype ID

ABCD4_755_spg11

Decomposition

Tl2TeO6 Ni3TeO6 Tl2TeO3 Tl2Te2O5

Computed at

2022-07-16 07:04:06.995599

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: agm005049697).

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 agm005049697
data_agm005049697
_cell_length_a     5.84269
_cell_length_b     5.83506
_cell_length_c     8.53910
_cell_angle_alpha  90.00000
_cell_angle_beta   122.79401
_cell_angle_gamma  90.00000
_cell_volume       244.72146
_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 0.47291 0.75000 0.85907 1.00000
  Tl2 Tl 0.52709 0.25000 0.14093 1.00000
  Ni1 Ni 0.76625 0.75000 0.49041 1.00000
  Ni2 Ni 0.23375 0.25000 0.50959 1.00000
  Te1 Te 0.16710 0.75000 0.29954 1.00000
  Te2 Te 0.83290 0.25000 0.70046 1.00000
  O1 O 0.01507 0.50552 0.66816 1.00000
  O2 O 0.98493 0.00552 0.33184 1.00000
  O3 O 0.98493 0.49448 0.33184 1.00000
  O4 O 0.01507 0.99448 0.66816 1.00000
  O5 O 0.44128 0.75000 0.22745 1.00000
  O6 O 0.55872 0.25000 0.77255 1.00000
  O7 O 0.47227 0.75000 0.54971 1.00000
  O8 O 0.52773 0.25000 0.45029 1.00000
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