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Ni(SnRh3)2

Alexandria ALEX

Alex-ID: agm013129167 · Space group: Fmmm (#69)

Basic Information

Formula
Ni(SnRh3)2
Alex-ID
agm013129167
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
136.91
ų
Cell a
8.2906
Å
Cell b
6.3804
Å
Cell c
5.9998
Å
α angle
84.02
°
β angle
49.94
°
γ angle
46.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(SnRh3)2
Ni
1.00 · 11.1%
Sn
2.00 · 22.2%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.1586
eV/atom
Corrected total energy
-59.3260
eV
Raw total energy
-59.3260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
13.3548
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_316_spg2

Decomposition

SnRh7 SnRh2 Ni

Computed at

2024-05-30 13:02:28.762074

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: agm013129167).

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 agm013129167
data_agm013129167
_cell_length_a     8.29064
_cell_length_b     6.38039
_cell_length_c     5.99978
_cell_angle_alpha  84.02324
_cell_angle_beta   49.94314
_cell_angle_gamma  46.03362
_cell_volume       136.90606
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.34956 0.34956 0.65044 1.00000
  Sn2 Sn 0.65044 0.65044 0.34956 1.00000
  Rh1 Rh 0.99724 0.66662 0.33338 1.00000
  Rh2 Rh 0.33338 0.00276 0.99724 1.00000
  Rh3 Rh 0.66662 0.99724 0.00276 1.00000
  Rh4 Rh 0.32660 0.67340 0.32660 1.00000
  Rh5 Rh 0.67340 0.32660 0.67340 1.00000
  Rh6 Rh 0.00276 0.33338 0.66662 1.00000
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