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Rb2Nd(SbS3)2

Alexandria ALEX

Alex-ID: agm004578428 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Nd(SbS3)2
Alex-ID
agm004578428
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.77
ų
Cell a
7.5262
Å
Cell b
7.2150
Å
Cell c
8.8223
Å
α angle
112.64
°
β angle
90.00
°
γ angle
121.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Nd(SbS3)2
Rb
2.00 · 18.2%
Nd
1.00 · 9.1%
Sb
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-1.2140
eV/atom
Corrected total energy
-53.0714
eV
Raw total energy
-49.0907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2886
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

NdS2 RbSbS2

Computed at

2022-06-25 01:50:32.400305

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: agm004578428).

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 agm004578428
data_agm004578428
_cell_length_a     7.52622
_cell_length_b     7.21503
_cell_length_c     8.82226
_cell_angle_alpha  112.64342
_cell_angle_beta   90.00000
_cell_angle_gamma  121.43731
_cell_volume       364.76643
_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 0.69826 0.39652 0.16602 1.00000
  Rb2 Rb 0.30174 0.60348 0.83398 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.94651 0.89302 0.79768 1.00000
  Sb2 Sb 0.05349 0.10698 0.20232 1.00000
  S1 S 0.74439 0.48877 0.56810 1.00000
  S2 S 0.20167 0.88768 0.22190 1.00000
  S3 S 0.31400 0.11232 0.77810 1.00000
  S4 S 0.79833 0.11232 0.77810 1.00000
  S5 S 0.68600 0.88768 0.22190 1.00000
  S6 S 0.25561 0.51123 0.43190 1.00000
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