Navigation

HEAS Data Platform · Materials Science Database

Rb(Nd3S4)2

Alexandria ALEX

Alex-ID: agm003697643 · Space group: R-3 (#148)

Basic Information

Formula
Rb(Nd3S4)2
Alex-ID
agm003697643
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
532.22
ų
Cell a
8.1316
Å
Cell b
8.1316
Å
Cell c
8.1316
Å
α angle
94.59
°
β angle
94.59
°
γ angle
94.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Nd3S4)2
Rb
1.00 · 6.7%
Nd
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2123
eV/atom
Formation energy
-2.1279
eV/atom
Corrected total energy
-94.5397
eV
Raw total energy
-89.2320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6577
Total magnetisation
0.0076
μB

Additional Information

Prototype ID

AB6C8_72_spg148

Decomposition

Nd5S6 RbNdS2

Computed at

2022-04-13 15:05:19.027051

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: agm003697643).

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 agm003697643
data_agm003697643
_cell_length_a     8.13156
_cell_length_b     8.13156
_cell_length_c     8.13156
_cell_angle_alpha  94.58555
_cell_angle_beta   94.58555
_cell_angle_gamma  94.58555
_cell_volume       532.21925
_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 0.62550 0.43438 0.80945 1.00000
  Nd2 Nd 0.43438 0.80945 0.62550 1.00000
  Nd3 Nd 0.80945 0.62550 0.43438 1.00000
  Nd4 Nd 0.37450 0.56562 0.19055 1.00000
  Nd5 Nd 0.56562 0.19055 0.37450 1.00000
  Nd6 Nd 0.19055 0.37450 0.56562 1.00000
  S1 S 0.74948 0.74948 0.74948 1.00000
  S2 S 0.25052 0.25052 0.25052 1.00000
  S3 S 0.58638 0.85013 0.32121 1.00000
  S4 S 0.85013 0.32121 0.58638 1.00000
  S5 S 0.32121 0.58638 0.85013 1.00000
  S6 S 0.41362 0.14987 0.67879 1.00000
  S7 S 0.14987 0.67879 0.41362 1.00000
  S8 S 0.67879 0.41362 0.14987 1.00000
Get direct link