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Rb3Nd(TmS3)2

Alexandria ALEX

Alex-ID: agm032169138 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Nd(TmS3)2
Alex-ID
agm032169138
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.07
ų
Cell a
9.9149
Å
Cell b
9.9149
Å
Cell c
9.0359
Å
α angle
69.57
°
β angle
110.43
°
γ angle
156.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Nd(TmS3)2
Rb
3.00 · 25.0%
Nd
1.00 · 8.3%
Tm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-2.1676
eV/atom
Corrected total energy
-67.3935
eV
Raw total energy
-63.4127
eV

Electronic Structure

Indirect band gap
2.2583
eV
Direct band gap
2.3788
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

RbTmS2 RbNdS2

Computed at

2025-03-13 01:54:16

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: agm032169138).

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 agm032169138
data_agm032169138
_cell_length_a     9.91492
_cell_length_b     9.91492
_cell_length_c     9.03592
_cell_angle_alpha  69.57415
_cell_angle_beta   110.42585
_cell_angle_gamma  156.18605
_cell_volume       335.07074
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.83407 0.16593 0.16852 1.00000
  Rb3 Rb 0.16593 0.83407 0.83148 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.83104 0.16896 0.66347 1.00000
  Tm2 Tm 0.16896 0.83104 0.33653 1.00000
  S1 S 0.34191 0.65809 0.87670 1.00000
  S2 S 0.68038 0.31962 0.54835 1.00000
  S3 S 0.65809 0.34191 0.12330 1.00000
  S4 S 0.01670 0.98330 0.22895 1.00000
  S5 S 0.98330 0.01670 0.77105 1.00000
  S6 S 0.31962 0.68038 0.45165 1.00000
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