Navigation

HEAS Data Platform · Materials Science Database

Nd6RhS5

Alexandria ALEX

Alex-ID: agm006124591 · Space group: C2/m (#12)

Basic Information

Formula
Nd6RhS5
Alex-ID
agm006124591
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.54
ų
Cell a
7.0954
Å
Cell b
7.0954
Å
Cell c
7.0833
Å
α angle
99.64
°
β angle
99.64
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6RhS5
Rh
1.00 · 8.3%
S
5.00 · 41.7%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-2.0601
eV/atom
Corrected total energy
-81.3442
eV
Raw total energy
-78.0269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

NdRh NdS

Computed at

2023-09-09 10:39:17.305112

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: agm006124591).

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 agm006124591
data_agm006124591
_cell_length_a     7.09536
_cell_length_b     7.09536
_cell_length_c     7.08326
_cell_angle_alpha  99.64248
_cell_angle_beta   99.64248
_cell_angle_gamma  119.83825
_cell_volume       291.54375
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.83054 0.16946 0.50000 1.00000
  S2 S 0.66630 0.33370 1.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33370 0.66630 0.00000 1.00000
  S5 S 0.16946 0.83054 0.50000 1.00000
  Nd1 Nd 0.41320 0.08196 0.24709 1.00000
  Nd2 Nd 0.91804 0.58680 0.75291 1.00000
  Nd3 Nd 0.24874 0.24874 0.75013 1.00000
  Nd4 Nd 0.75126 0.75126 0.24987 1.00000
  Nd5 Nd 0.08196 0.41320 0.24709 1.00000
  Nd6 Nd 0.58680 0.91804 0.75291 1.00000
Get direct link