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Sc4CdNi2Pt

Alexandria ALEX

Alex-ID: agm004789657 · Space group: R-3m (#166)

Basic Information

Formula
Sc4CdNi2Pt
Alex-ID
agm004789657
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.43
ų
Cell a
4.6590
Å
Cell b
4.6590
Å
Cell c
8.1406
Å
α angle
73.37
°
β angle
73.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4CdNi2Pt
Sc
4.00 · 50.0%
Cd
1.00 · 12.5%
Ni
2.00 · 25.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.5884
eV/atom
Corrected total energy
-48.6130
eV
Raw total energy
-48.6130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Sc5Ni4Pt Sc5(Cd2Ni)2 Sc2Pt Sc9Cd5Pt4

Computed at

2022-07-19 21:33:17.778418

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: agm004789657).

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 agm004789657
data_agm004789657
_cell_length_a     4.65901
_cell_length_b     4.65901
_cell_length_c     8.14063
_cell_angle_alpha  73.37193
_cell_angle_beta   73.37193
_cell_angle_gamma  60.00000
_cell_volume       144.43416
_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 0.38072 0.38072 0.85783 1.00000
  Sc2 Sc 0.87064 0.87064 0.38809 1.00000
  Sc3 Sc 0.12936 0.12936 0.61191 1.00000
  Sc4 Sc 0.61928 0.61928 0.14217 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.74579 0.74579 0.76262 1.00000
  Ni2 Ni 0.25421 0.25421 0.23738 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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