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Sc2Ni3Rh

Alexandria ALEX

Alex-ID: agm005662460 · Space group: R-3m (#166)

Basic Information

Formula
Sc2Ni3Rh
Alex-ID
agm005662460
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
87.01
ų
Cell a
4.8795
Å
Cell b
4.8795
Å
Cell c
5.0756
Å
α angle
89.95
°
β angle
118.75
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ni3Rh
Sc
2.00 · 33.3%
Ni
3.00 · 50.0%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.5879
eV/atom
Corrected total energy
-40.8937
eV
Raw total energy
-40.8937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

ScNi3 ScRh

Computed at

2023-08-24 18:12:51.056498

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: agm005662460).

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 agm005662460
data_agm005662460
_cell_length_a     4.87949
_cell_length_b     4.87949
_cell_length_c     5.07557
_cell_angle_alpha  89.94791
_cell_angle_beta   118.75169
_cell_angle_gamma  120.03981
_cell_volume       87.01438
_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
  Sc1 Sc 0.75556 0.37774 0.13330 1.00000
  Sc2 Sc 0.24444 0.62226 0.86670 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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