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RbNbFeTePd

Alexandria ALEX

Alex-ID: agm002064965 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
RbNbFeTePd
Alex-ID
agm002064965
Elements
5
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
379.90
ų
Cell a
4.0016
Å
Cell b
4.0016
Å
Cell c
27.3953
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNbFeTePd
Nb
3.00 · 20.0%
Te
3.00 · 20.0%
Rb
3.00 · 20.0%
Pd
3.00 · 20.0%
Fe
3.00 · 20.0%

Energy & Stability

Energy above hull
0.5299
eV/atom
Formation energy
-0.0110
eV/atom
Corrected total energy
-83.6683
eV
Raw total energy
-83.6683
eV

Electronic Structure

Indirect band gap
0.1488
eV
Direct band gap
0.3012
eV
DOS at Fermi level
5.0700
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABCDE_1326_spg160

Decomposition

NbPd3 Rb3NbTe4 Nb3Fe8Pd NbPd2 Rb2Te

Computed at

2021-11-10 06:40:56

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: agm002064965).

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 agm002064965
data_agm002064965
_cell_length_a     4.00156
_cell_length_b     4.00156
_cell_length_c     27.39526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       379.89511
_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
  Nb1 Nb 0.00000 0.00000 0.12324 1.00000
  Nb2 Nb 0.33333 0.66667 0.78991 1.00000
  Nb3 Nb 0.66667 0.33333 0.45657 1.00000
  Te1 Te 0.00000 0.00000 0.52932 1.00000
  Te2 Te 0.33333 0.66667 0.19599 1.00000
  Te3 Te 0.66667 0.33333 0.86266 1.00000
  Rb1 Rb 0.00000 0.00000 0.97115 1.00000
  Rb2 Rb 0.33333 0.66667 0.63782 1.00000
  Rb3 Rb 0.66667 0.33333 0.30449 1.00000
  Pd1 Pd 0.00000 0.00000 0.73242 1.00000
  Pd2 Pd 0.33333 0.66667 0.39909 1.00000
  Pd3 Pd 0.66667 0.33333 0.06575 1.00000
  Fe1 Fe 0.00000 0.00000 0.82728 1.00000
  Fe2 Fe 0.33333 0.66667 0.49395 1.00000
  Fe3 Fe 0.66667 0.33333 0.16062 1.00000
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