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Rb2NbTe4Pb

Alexandria ALEX

Alex-ID: agm004767014 · Space group: I-4 (#82)

Basic Information

Formula
Rb2NbTe4Pb
Alex-ID
agm004767014
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
360.68
ų
Cell a
7.7706
Å
Cell b
7.7706
Å
Cell c
7.7706
Å
α angle
106.94
°
β angle
110.75
°
γ angle
110.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NbTe4Pb
Rb
2.00 · 25.0%
Nb
1.00 · 12.5%
Te
4.00 · 50.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.5297
eV/atom
Corrected total energy
-32.5172
eV
Raw total energy
-32.5172
eV

Electronic Structure

Indirect band gap
0.1512
eV
Direct band gap
0.1825
eV
DOS at Fermi level
2.5326
Total magnetisation
1.0224
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Rb(Nb3Te4)3 Rb6Te4Pb Rb3NbTe4 TePb

Computed at

2022-07-19 12:26:08.739497

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: agm004767014).

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 agm004767014
data_agm004767014
_cell_length_a     7.77065
_cell_length_b     7.77065
_cell_length_c     7.77065
_cell_angle_alpha  106.94024
_cell_angle_beta   110.75134
_cell_angle_gamma  110.75134
_cell_volume       360.67564
_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 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.63758 0.44702 0.48737 1.00000
  Te2 Te 0.04035 0.19056 0.55298 1.00000
  Te3 Te 0.95965 0.51263 0.15021 1.00000
  Te4 Te 0.36242 0.84979 0.80944 1.00000
  Pb1 Pb 0.50000 0.25000 0.75000 1.00000
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