Navigation

HEAS Data Platform · Materials Science Database

Nd2Ni3Sb4Rh

Alexandria ALEX

Alex-ID: agm004532030 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd2Ni3Sb4Rh
Alex-ID
agm004532030
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
205.80
ų
Cell a
4.5244
Å
Cell b
4.5244
Å
Cell c
10.0536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ni3Sb4Rh
Nd
2.00 · 20.0%
Ni
3.00 · 30.0%
Sb
4.00 · 40.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.6694
eV/atom
Corrected total energy
-57.4313
eV
Raw total energy
-57.4313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Nd(SbRh)2 Sb2Rh Nd8Ni17Sb14 NdSb

Computed at

2022-06-21 17:50:50.187616

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: agm004532030).

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 agm004532030
data_agm004532030
_cell_length_a     4.52438
_cell_length_b     4.52438
_cell_length_c     10.05362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.79776
_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 0.50000 0.00000 0.25623 1.00000
  Nd2 Nd 0.00000 0.50000 0.74377 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.88026 1.00000
  Ni3 Ni 0.00000 0.50000 0.11974 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.63163 1.00000
  Sb4 Sb 0.00000 0.50000 0.36837 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link