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Rb5(NbTe3)2

Alexandria ALEX

Alex-ID: agm008506752 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb5(NbTe3)2
Alex-ID
agm008506752
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,215.65
ų
Cell a
8.5573
Å
Cell b
8.5573
Å
Cell c
18.8924
Å
α angle
78.99
°
β angle
78.99
°
γ angle
64.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(NbTe3)2
Rb
10.00 · 38.5%
Nb
4.00 · 15.4%
Te
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.7770
eV/atom
Corrected total energy
-107.8563
eV
Raw total energy
-107.8563
eV

Electronic Structure

Indirect band gap
0.1245
eV
Direct band gap
0.1261
eV
DOS at Fermi level
5.8818
Total magnetisation
2.1250
μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

Rb3NbTe4 Nb3Te2 Rb2Te

Computed at

2024-09-25 03:48:03.204779

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: agm008506752).

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 agm008506752
data_agm008506752
_cell_length_a     8.55734
_cell_length_b     8.55734
_cell_length_c     18.89244
_cell_angle_alpha  78.98780
_cell_angle_beta   78.98780
_cell_angle_gamma  64.42163
_cell_volume       1215.65446
_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 0.68090 0.19667 0.49914 1.00000
  Rb2 Rb 0.80333 0.31910 0.00086 1.00000
  Rb3 Rb 0.31910 0.80333 0.50086 1.00000
  Rb4 Rb 0.19667 0.68090 0.99914 1.00000
  Rb5 Rb 0.73469 0.94139 0.23087 1.00000
  Rb6 Rb 0.05861 0.26531 0.26913 1.00000
  Rb7 Rb 0.26531 0.05861 0.76913 1.00000
  Rb8 Rb 0.94139 0.73469 0.73087 1.00000
  Rb9 Rb 0.36985 0.63015 0.25000 1.00000
  Rb10 Rb 0.63015 0.36985 0.75000 1.00000
  Nb1 Nb 0.37980 0.08023 0.06512 1.00000
  Nb2 Nb 0.91977 0.62020 0.43488 1.00000
  Nb3 Nb 0.62020 0.91977 0.93488 1.00000
  Nb4 Nb 0.08023 0.37980 0.56512 1.00000
  Te1 Te 0.10762 0.00557 0.12629 1.00000
  Te2 Te 0.99443 0.89238 0.37371 1.00000
  Te3 Te 0.89238 0.99443 0.87371 1.00000
  Te4 Te 0.00557 0.10762 0.62629 1.00000
  Te5 Te 0.41159 0.31032 0.13509 1.00000
  Te6 Te 0.68968 0.58841 0.36491 1.00000
  Te7 Te 0.58841 0.68968 0.86491 1.00000
  Te8 Te 0.31032 0.41159 0.63509 1.00000
  Te9 Te 0.66932 0.77352 0.07395 1.00000
  Te10 Te 0.22648 0.33068 0.42605 1.00000
  Te11 Te 0.33068 0.22648 0.92605 1.00000
  Te12 Te 0.77352 0.66932 0.57395 1.00000
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