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Rb2NbTlTe4

Alexandria ALEX

Alex-ID: agm017489246 · Space group: I-42m (#121)

Basic Information

Formula
Rb2NbTlTe4
Alex-ID
agm017489246
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
334.17
ų
Cell a
7.5795
Å
Cell b
7.5795
Å
Cell c
7.5402
Å
α angle
72.28
°
β angle
107.72
°
γ angle
67.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NbTlTe4
Rb
2.00 · 25.0%
Nb
1.00 · 12.5%
Tl
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.6529
eV/atom
Corrected total energy
-32.1609
eV
Raw total energy
-32.1609
eV

Electronic Structure

Indirect band gap
1.3627
eV
Direct band gap
1.3675
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

NbTe2 NbTe4 Rb3NbTe4 Tl2Te

Computed at

2025-01-21 19:49:21

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: agm017489246).

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 agm017489246
data_agm017489246
_cell_length_a     7.57952
_cell_length_b     7.57952
_cell_length_c     7.54024
_cell_angle_alpha  72.28193
_cell_angle_beta   107.71807
_cell_angle_gamma  67.34915
_cell_volume       334.17033
_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
  Rb1 Rb 0.99930 0.49786 0.50147 1.00000
  Rb2 Rb 0.50214 0.00070 0.50147 1.00000
  Nb1 Nb 0.49967 0.50033 0.99800 1.00000
  Tl1 Tl 0.00195 0.99805 0.00261 1.00000
  Te1 Te 0.85838 0.47154 0.99821 1.00000
  Te2 Te 0.14240 0.85760 0.66939 1.00000
  Te3 Te 0.47093 0.52907 0.32956 1.00000
  Te4 Te 0.52846 0.14162 0.99821 1.00000
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