Rb(Nb3Te4)4

Alexandria ALEX

Alex-ID: agm017698285 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb(Nb3Te4)4

Alex-ID

agm017698285

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

752.34

Å³

Cell a

7.3276

Cell b

10.8943

Cell c

11.4834

α angle

118.33

β angle

108.58

γ angle

89.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb(Nb3Te4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5064

eV/atom

Corrected total energy

-186.7567

Raw total energy

-186.7567

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.3013

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB12C16_3_spg2

Decomposition

Rb(Nb3Te4)4

Computed at

2025-01-29 06:50:45

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: agm017698285).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017698285
data_agm017698285
_cell_length_a     7.32758
_cell_length_b     10.89428
_cell_length_c     11.48342
_cell_angle_alpha  118.33275
_cell_angle_beta   108.58066
_cell_angle_gamma  89.94165
_cell_volume       752.33644
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.67048 0.61013 0.10196 1.00000
  Nb2 Nb 0.18150 0.61484 0.10013 1.00000
  Nb3 Nb 0.88995 0.89996 0.51082 1.00000
  Nb4 Nb 0.36854 0.89859 0.51236 1.00000
  Nb5 Nb 0.80537 0.48764 0.38510 1.00000
  Nb6 Nb 0.32925 0.48927 0.38927 1.00000
  Nb7 Nb 0.81850 0.38516 0.89987 1.00000
  Nb8 Nb 0.32952 0.38987 0.89804 1.00000
  Nb9 Nb 0.63146 0.10141 0.48764 1.00000
  Nb10 Nb 0.11005 0.10004 0.48918 1.00000
  Nb11 Nb 0.67075 0.51073 0.61073 1.00000
  Nb12 Nb 0.19463 0.51236 0.61490 1.00000
  Te1 Te 0.26733 0.93578 0.27939 1.00000
  Te2 Te 0.76092 0.93043 0.26905 1.00000
  Te3 Te 0.45503 0.73048 0.66145 1.00000
  Te4 Te 0.95582 0.72022 0.65589 1.00000
  Te5 Te 0.16152 0.34508 0.06645 1.00000
  Te6 Te 0.65493 0.33704 0.06676 1.00000
  Te7 Te 0.23908 0.06957 0.73095 1.00000
  Te8 Te 0.73267 0.06422 0.72061 1.00000
  Te9 Te 0.04418 0.27978 0.34411 1.00000
  Te10 Te 0.54497 0.26952 0.33855 1.00000
  Te11 Te 0.34507 0.66296 0.93324 1.00000
  Te12 Te 0.83848 0.65492 0.93355 1.00000
  Te13 Te 0.45816 0.32912 0.66357 1.00000
  Te14 Te 0.95987 0.33710 0.66944 1.00000
  Te15 Te 0.04013 0.66290 0.33056 1.00000
  Te16 Te 0.54184 0.67088 0.33643 1.00000

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