Navigation

HEAS Data Platform · Materials Science Database

Nd4SmRh5

Alexandria ALEX

Alex-ID: agm003649840 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd4SmRh5
Alex-ID
agm003649840
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
220.76
ų
Cell a
3.5737
Å
Cell b
3.5737
Å
Cell c
17.2853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SmRh5
Nd
4.00 · 40.0%
Sm
1.00 · 10.0%
Rh
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.6446
eV/atom
Corrected total energy
-67.0166
eV
Raw total energy
-67.0166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.1896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Nd3SmRh4 NdRh

Computed at

2022-04-07 22:00:34.336039

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: agm003649840).

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 agm003649840
data_agm003649840
_cell_length_a     3.57375
_cell_length_b     3.57375
_cell_length_c     17.28528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.76173
_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 0.00000 0.00000 0.19866 1.00000
  Nd2 Nd 0.00000 0.00000 0.39952 1.00000
  Nd3 Nd 0.00000 0.00000 0.60048 1.00000
  Nd4 Nd 0.00000 0.00000 0.80134 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.09737 1.00000
  Rh2 Rh 0.50000 0.50000 0.29886 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.50000 0.50000 0.70114 1.00000
  Rh5 Rh 0.50000 0.50000 0.90263 1.00000
Get direct link