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NbSnRh5

Alexandria ALEX

Alex-ID: agm005802737 · Space group: P4/mmm (#123)

Basic Information

Formula
NbSnRh5
Alex-ID
agm005802737
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
116.48
ų
Cell a
3.9400
Å
Cell b
3.9400
Å
Cell c
7.5036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbSnRh5
Nb
1.00 · 14.3%
Sn
1.00 · 14.3%
Rh
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.3497
eV/atom
Corrected total energy
-53.2779
eV
Raw total energy
-53.2779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.2818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

NbSnRh6 NbRh3 SnRh

Computed at

2023-07-14 14:01:06.528874

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: agm005802737).

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 agm005802737
data_agm005802737
_cell_length_a     3.93999
_cell_length_b     3.94000
_cell_length_c     7.50357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.48212
_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
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.75068 1.00000
  Rh2 Rh 0.00000 0.50000 0.24932 1.00000
  Rh3 Rh 0.50000 0.00000 0.75069 1.00000
  Rh4 Rh 0.50000 0.00000 0.24931 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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