Navigation

HEAS Data Platform · Materials Science Database

Rb2NbSe4

Alexandria ALEX

Alex-ID: agm003463151 · Space group: C2/m (#12)

Basic Information

Formula
Rb2NbSe4
Alex-ID
agm003463151
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.64
ų
Cell a
3.6882
Å
Cell b
9.1534
Å
Cell c
9.2082
Å
α angle
135.79
°
β angle
101.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NbSe4
Rb
2.00 · 28.6%
Nb
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2125
eV/atom
Formation energy
-0.7913
eV/atom
Corrected total energy
-31.5067
eV
Raw total energy
-31.5067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4087
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C4_1034_spg12

Decomposition

Rb3Nb2Se11 NbSe3 Rb3NbSe4

Computed at

2022-02-19 15:30:55.822497

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: agm003463151).

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 agm003463151
data_agm003463151
_cell_length_a     3.68817
_cell_length_b     9.15343
_cell_length_c     9.20820
_cell_angle_alpha  135.78789
_cell_angle_beta   101.55250
_cell_angle_gamma  90.00000
_cell_volume       207.63837
_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 0.66267 0.66111 0.32534 1.00000
  Rb2 Rb 0.33733 0.33889 0.67466 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.94027 0.18535 0.88054 1.00000
  Se2 Se 0.05973 0.81465 0.11946 1.00000
  Se3 Se 0.64479 0.25933 0.28958 1.00000
  Se4 Se 0.35521 0.74067 0.71042 1.00000
Get direct link