Navigation

HEAS Data Platform · Materials Science Database

Nd8Rh3SCl4

Alexandria ALEX

Alex-ID: agm004728992 · Space group: R-3m (#166)

Basic Information

Formula
Nd8Rh3SCl4
Alex-ID
agm004728992
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
436.04
ų
Cell a
8.2670
Å
Cell b
8.7794
Å
Cell c
8.2668
Å
α angle
118.10
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Rh3SCl4
Nd
8.00 · 50.0%
Rh
3.00 · 18.8%
S
1.00 · 6.3%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-1.4497
eV/atom
Corrected total energy
-92.5714
eV
Raw total energy
-91.9079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Nd5Rh3 Nd3RhCl3 Nd2SCl2 Nd7Rh3

Computed at

2023-02-05 19:53:47.103717

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: agm004728992).

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 agm004728992
data_agm004728992
_cell_length_a     8.26702
_cell_length_b     8.77938
_cell_length_c     8.26680
_cell_angle_alpha  118.09898
_cell_angle_beta   120.00089
_cell_angle_gamma  90.00000
_cell_volume       436.04250
_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
  Nd1 Nd 0.24147 0.70922 0.96788 1.00000
  Nd2 Nd 0.24147 0.70923 0.48294 1.00000
  Nd3 Nd 0.26477 0.29444 0.52954 1.00000
  Nd4 Nd 0.72641 0.70922 0.96788 1.00000
  Nd5 Nd 0.27359 0.29078 0.03212 1.00000
  Nd6 Nd 0.73523 0.70556 0.47046 1.00000
  Nd7 Nd 0.75853 0.29077 0.51706 1.00000
  Nd8 Nd 0.75853 0.29078 0.03212 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
Get direct link