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Rb(Na2Se)4

Alexandria ALEX

Alex-ID: agm098143170 · Space group: Pm (#6)

Basic Information

Formula
Rb(Na2Se)4
Alex-ID
agm098143170
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
411.38
ų
Cell a
4.9431
Å
Cell b
8.9925
Å
Cell c
10.2429
Å
α angle
64.63
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Na2Se)4
Rb
1.00 · 7.7%
Na
8.00 · 61.5%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.8714
eV/atom
Corrected total energy
-36.8100
eV
Raw total energy
-36.8100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2017
eV
DOS at Fermi level
2.3953
Total magnetisation
0.3814
μB

Additional Information

Prototype ID

AB4C8_1735_spg6

Decomposition

RbNaSe Na2Se Na

Computed at

2025-06-16 23:52:39

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: agm098143170).

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 agm098143170
data_agm098143170
_cell_length_a     4.94306
_cell_length_b     8.99247
_cell_length_c     10.24293
_cell_angle_alpha  64.62608
_cell_angle_beta   90.00072
_cell_angle_gamma  89.98793
_cell_volume       411.37933
_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 0.30726 0.97540 0.92919 1.00000
  Na1 Na 0.30784 0.02323 0.27705 1.00000
  Na2 Na 0.30743 0.50570 0.11337 1.00000
  Na3 Na 0.30773 0.68479 0.60767 1.00000
  Na4 Na 0.30840 0.36542 0.54097 1.00000
  Na5 Na 0.80768 0.70945 0.26963 1.00000
  Na6 Na 0.80780 0.19053 0.37475 1.00000
  Na7 Na 0.80750 0.39628 0.90570 1.00000
  Na8 Na 0.80758 0.85339 0.69477 1.00000
  Se1 Se 0.80777 0.07702 0.13796 1.00000
  Se2 Se 0.80733 0.65681 0.00100 1.00000
  Se3 Se 0.80801 0.52756 0.59302 1.00000
  Se4 Se 0.30767 0.03443 0.55492 1.00000
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