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Nb4SnRh15

Alexandria ALEX

Alex-ID: agm055820175 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nb4SnRh15
Alex-ID
agm055820175
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
300.34
ų
Cell a
3.9162
Å
Cell b
3.9162
Å
Cell c
19.5831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4SnRh15
Nb
4.00 · 20.0%
Sn
1.00 · 5.0%
Rh
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.4794
eV/atom
Corrected total energy
-164.1422
eV
Raw total energy
-164.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_18_spg123

Decomposition

NbSnRh6 NbRh3

Computed at

2024-09-30 15:01:58.040094

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: agm055820175).

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 agm055820175
data_agm055820175
_cell_length_a     3.91621
_cell_length_b     3.91621
_cell_length_c     19.58312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.33985
_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 0.19976 1.00000
  Nb2 Nb 0.00000 0.00000 0.40043 1.00000
  Nb3 Nb 0.00000 0.00000 0.59957 1.00000
  Nb4 Nb 0.00000 0.00000 0.80024 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.20266 1.00000
  Rh3 Rh 0.50000 0.50000 0.40071 1.00000
  Rh4 Rh 0.50000 0.50000 0.59929 1.00000
  Rh5 Rh 0.50000 0.50000 0.79734 1.00000
  Rh6 Rh 0.50000 0.00000 0.10443 1.00000
  Rh7 Rh 0.50000 0.00000 0.30178 1.00000
  Rh8 Rh 0.50000 0.00000 0.50000 1.00000
  Rh9 Rh 0.50000 0.00000 0.69822 1.00000
  Rh10 Rh 0.50000 0.00000 0.89557 1.00000
  Rh11 Rh 0.00000 0.50000 0.10443 1.00000
  Rh12 Rh 0.00000 0.50000 0.30178 1.00000
  Rh13 Rh 0.00000 0.50000 0.50000 1.00000
  Rh14 Rh 0.00000 0.50000 0.69822 1.00000
  Rh15 Rh 0.00000 0.50000 0.89557 1.00000
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