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Rb2Nb4Se7

Alexandria ALEX

Alex-ID: agm005639677 · Space group: P-31m (#162)

Basic Information

Formula
Rb2Nb4Se7
Alex-ID
agm005639677
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
328.46
ų
Cell a
6.3910
Å
Cell b
6.3910
Å
Cell c
9.2855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Nb4Se7
Rb
2.00 · 15.4%
Nb
4.00 · 30.8%
Se
7.00 · 53.8%

Energy & Stability

Energy above hull
0.3850
eV/atom
Formation energy
-0.6057
eV/atom
Corrected total energy
-74.5228
eV
Raw total energy
-74.5228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_96_spg2

Decomposition

Nb7Se12 Rb(Nb3Se4)3 Rb3NbSe4

Computed at

2023-06-15 08:43:48.280229

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: agm005639677).

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 agm005639677
data_agm005639677
_cell_length_a     6.39104
_cell_length_b     6.39104
_cell_length_c     9.28547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       328.45653
_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 0.66667 0.33333 0.00000 1.00000
  Rb2 Rb 0.33333 0.66667 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.63956 1.00000
  Nb2 Nb 0.00000 0.00000 0.36044 1.00000
  Nb3 Nb 0.66667 0.33333 0.50000 1.00000
  Nb4 Nb 0.33333 0.66667 0.50000 1.00000
  Se1 Se 0.00000 0.61348 0.69358 1.00000
  Se2 Se 1.00000 0.38652 0.30642 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.61348 0.00000 0.69358 1.00000
  Se5 Se 0.38652 0.00000 0.30642 1.00000
  Se6 Se 0.61348 0.61348 0.30642 1.00000
  Se7 Se 0.38652 0.38652 0.69358 1.00000
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