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Sc6Ni2PdPt3

Alexandria ALEX

Alex-ID: agm040293941 · Space group: Immm (#71)

Basic Information

Formula
Sc6Ni2PdPt3
Alex-ID
agm040293941
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.96
ų
Cell a
8.0076
Å
Cell b
8.0076
Å
Cell c
8.0076
Å
α angle
146.49
°
β angle
131.93
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Ni2PdPt3
Sc
6.00 · 50.0%
Ni
2.00 · 16.7%
Pd
1.00 · 8.3%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.9471
eV/atom
Corrected total energy
-84.3794
eV
Raw total energy
-84.3794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.2809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Sc3Ni2Pt Sc3PdPt2

Computed at

2025-02-06 12:39:01

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: agm040293941).

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 agm040293941
data_agm040293941
_cell_length_a     8.00758
_cell_length_b     8.00758
_cell_length_c     8.00758
_cell_angle_alpha  146.49208
_cell_angle_beta   131.93298
_cell_angle_gamma  59.86293
_cell_volume       208.96103
_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 0.07774 0.33074 0.74700 1.00000
  Sc2 Sc 0.41625 0.66926 0.74700 1.00000
  Sc3 Sc 0.92226 0.66926 0.25300 1.00000
  Sc4 Sc 0.75598 0.00000 0.75598 1.00000
  Sc5 Sc 0.24402 0.00000 0.24402 1.00000
  Sc6 Sc 0.58375 0.33074 0.25300 1.00000
  Ni1 Ni 0.83587 0.83587 0.00000 1.00000
  Ni2 Ni 0.16413 0.16413 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.33374 0.83374 0.50000 1.00000
  Pt3 Pt 0.66626 0.16626 0.50000 1.00000
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