RbNb12(SbTe3)4

Alexandria ALEX

Alex-ID: agm021058331 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

RbNb12(SbTe3)4

Alex-ID

agm021058331

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

742.37

Å³

Cell a

11.3722

Cell b

11.3722

Cell c

10.7536

α angle

61.77

β angle

61.77

γ angle

38.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbNb12(SbTe3)4

1.00 · 3.4%

12.00 · 41.4%

4.00 · 13.8%

12.00 · 41.4%

Energy & Stability

Energy above hull

0.0029

eV/atom

Formation energy

-0.4616

eV/atom

Corrected total energy

-189.3820

Raw total energy

-189.3820

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.8449

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C12D12_0_spg8

Decomposition

Rb(Nb3Te4)4 NbSb2 Nb5Sb4 Rb(NbTe2)2

Computed at

2024-11-06 17:40:14.430364

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: agm021058331).

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 agm021058331
data_agm021058331
_cell_length_a     11.37223
_cell_length_b     11.37223
_cell_length_c     10.75357
_cell_angle_alpha  61.77414
_cell_angle_beta   61.77414
_cell_angle_gamma  38.06074
_cell_volume       742.37089
_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 0.37486 0.37486 0.00067 1.00000
  Nb1 Nb 0.63065 0.63065 0.11210 1.00000
  Nb2 Nb 0.12910 0.12910 0.11005 1.00000
  Nb3 Nb 0.43040 0.43040 0.37767 1.00000
  Nb4 Nb 0.93077 0.93077 0.38028 1.00000
  Nb5 Nb 0.56591 0.56591 0.50814 1.00000
  Nb6 Nb 0.06312 0.06312 0.51177 1.00000
  Nb7 Nb 0.36949 0.87565 0.88872 1.00000
  Nb8 Nb 0.87565 0.36949 0.88872 1.00000
  Nb9 Nb 0.57007 0.06861 0.61628 1.00000
  Nb10 Nb 0.06861 0.57007 0.61628 1.00000
  Nb11 Nb 0.43556 0.93076 0.49486 1.00000
  Nb12 Nb 0.93076 0.43556 0.49486 1.00000
  Sb1 Sb 0.20869 0.20869 0.66492 1.00000
  Sb2 Sb 0.70794 0.70794 0.66827 1.00000
  Sb3 Sb 0.79158 0.29178 0.33337 1.00000
  Sb4 Sb 0.29178 0.79158 0.33337 1.00000
  Te1 Te 0.01355 0.01355 0.06104 1.00000
  Te2 Te 0.51717 0.51717 0.06230 1.00000
  Te3 Te 0.90495 0.90495 0.66143 1.00000
  Te4 Te 0.40683 0.40683 0.65343 1.00000
  Te5 Te 0.20127 0.20127 0.28383 1.00000
  Te6 Te 0.70622 0.70622 0.27746 1.00000
  Te7 Te 0.98763 0.48805 0.93781 1.00000
  Te8 Te 0.48805 0.98763 0.93781 1.00000
  Te9 Te 0.09174 0.59606 0.33667 1.00000
  Te10 Te 0.59606 0.09174 0.33667 1.00000
  Te11 Te 0.79393 0.29268 0.72565 1.00000
  Te12 Te 0.29268 0.79393 0.72565 1.00000

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