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HEAS Data Platform · Materials Science Database

Sc8Ni4Pt3Rh

Alexandria ALEX

Alex-ID: agm047975053 · Space group: Pm-3m (#221)

Basic Information

Formula
Sc8Ni4Pt3Rh
Alex-ID
agm047975053
Elements
4
Sites
16
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
270.69
ų
Cell a
6.4688
Å
Cell b
6.4688
Å
Cell c
6.4688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Ni4Pt3Rh
Sc
8.00 · 50.0%
Ni
4.00 · 25.0%
Pt
3.00 · 18.8%
Rh
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.8479
eV/atom
Corrected total energy
-112.9703
eV
Raw total energy
-112.9703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_110_spg221

Decomposition

Sc6Ni2PtRh3 Sc3NiPt2 Sc3Ni2Pt

Computed at

2025-02-12 22:39:03

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: agm047975053).

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 agm047975053
data_agm047975053
_cell_length_a     6.46877
_cell_length_b     6.46877
_cell_length_c     6.46877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.68571
_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 0.24810 0.75190 0.75190 1.00000
  Sc2 Sc 0.24810 0.24810 0.24810 1.00000
  Sc3 Sc 0.24810 0.24810 0.75190 1.00000
  Sc4 Sc 0.75190 0.24810 0.75190 1.00000
  Sc5 Sc 0.24810 0.75190 0.24810 1.00000
  Sc6 Sc 0.75190 0.75190 0.24810 1.00000
  Sc7 Sc 0.75190 0.75190 0.75190 1.00000
  Sc8 Sc 0.75190 0.24810 0.24810 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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