Navigation

HEAS Data Platform · Materials Science Database

Rb(Nd2Se3)2

Alexandria ALEX

Alex-ID: agm003661806 · Space group: I-42m (#121)

Basic Information

Formula
Rb(Nd2Se3)2
Alex-ID
agm003661806
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
347.98
ų
Cell a
7.7599
Å
Cell b
7.7599
Å
Cell c
7.7599
Å
α angle
97.32
°
β angle
115.87
°
γ angle
115.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Nd2Se3)2
Rb
1.00 · 9.1%
Nd
4.00 · 36.4%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3230
eV/atom
Formation energy
-1.5086
eV/atom
Corrected total energy
-57.5950
eV
Raw total energy
-57.5950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Nd5Se6 RbNdSe2 Nd2Se3

Computed at

2022-04-08 13:04:39.163375

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: agm003661806).

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 agm003661806
data_agm003661806
_cell_length_a     7.75988
_cell_length_b     7.75988
_cell_length_c     7.75988
_cell_angle_alpha  97.32488
_cell_angle_beta   115.86501
_cell_angle_gamma  115.86501
_cell_volume       347.97527
_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
  Nd1 Nd 0.00000 0.20185 0.58816 1.00000
  Nd2 Nd 0.61369 0.41184 0.41184 1.00000
  Nd3 Nd 0.00000 0.58816 0.20185 1.00000
  Nd4 Nd 0.38631 0.79815 0.79815 1.00000
  Se1 Se 0.00000 0.83137 0.53543 1.00000
  Se2 Se 0.00000 0.53543 0.83137 1.00000
  Se3 Se 0.70406 0.16863 0.16863 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.29594 0.46457 0.46457 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
Get direct link