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Ni5SbRh4

Alexandria ALEX

Alex-ID: agm006126016 · Space group: P-1 (#2)

Basic Information

Formula
Ni5SbRh4
Alex-ID
agm006126016
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.72
ų
Cell a
4.5803
Å
Cell b
6.3222
Å
Cell c
5.1616
Å
α angle
104.10
°
β angle
91.13
°
γ angle
69.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5SbRh4
Ni
5.00 · 50.0%
Sb
1.00 · 10.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1871
eV/atom
Formation energy
0.0761
eV/atom
Corrected total energy
-61.6867
eV
Raw total energy
-61.6867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
16.6015
Total magnetisation
3.6418
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

SbRh2 Ni Rh

Computed at

2023-10-17 19:52:36

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: agm006126016).

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 agm006126016
data_agm006126016
_cell_length_a     4.58032
_cell_length_b     6.32224
_cell_length_c     5.16164
_cell_angle_alpha  104.10246
_cell_angle_beta   91.12541
_cell_angle_gamma  69.80881
_cell_volume       135.71521
_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 0.36120 0.39330 0.33376 1.00000
  Ni2 Ni 0.16949 0.40938 0.76882 1.00000
  Ni3 Ni 0.83051 0.59062 0.23118 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.63880 0.60670 0.66624 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.74216 0.27395 0.88394 1.00000
  Rh2 Rh 0.93823 0.17910 0.36836 1.00000
  Rh3 Rh 0.25784 0.72605 0.11606 1.00000
  Rh4 Rh 0.06177 0.82090 0.63164 1.00000
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