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NdSb2Rh5

Alexandria ALEX

Alex-ID: agm003476751 · Space group: Immm (#71)

Basic Information

Formula
NdSb2Rh5
Alex-ID
agm003476751
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
150.35
ų
Cell a
3.9658
Å
Cell b
6.6657
Å
Cell c
6.6657
Å
α angle
65.85
°
β angle
72.69
°
γ angle
72.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSb2Rh5
Nd
1.00 · 12.5%
Sb
2.00 · 25.0%
Rh
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.4815
eV/atom
Corrected total energy
-53.6263
eV
Raw total energy
-53.6263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.9555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Nd2Sb7Rh12 Nd2(SbRh3)3 Rh

Computed at

2022-02-22 20:08:30.578208

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: agm003476751).

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 agm003476751
data_agm003476751
_cell_length_a     3.96582
_cell_length_b     6.66571
_cell_length_c     6.66571
_cell_angle_alpha  65.84614
_cell_angle_beta   72.69374
_cell_angle_gamma  72.69374
_cell_volume       150.34584
_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 0.00000 1.00000
  Sb1 Sb 0.75468 0.74532 0.74532 1.00000
  Sb2 Sb 0.24532 0.25468 0.25468 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.63441 0.56036 0.17083 1.00000
  Rh3 Rh 0.36559 0.43964 0.82917 1.00000
  Rh4 Rh 0.36559 0.82917 0.43964 1.00000
  Rh5 Rh 0.63441 0.17083 0.56036 1.00000
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