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Sc4Ni2Pt

Alexandria ALEX

Alex-ID: agm006003095 · Space group: R-3m (#166)

Basic Information

Formula
Sc4Ni2Pt
Alex-ID
agm006003095
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.52
ų
Cell a
4.5159
Å
Cell b
4.5159
Å
Cell c
7.7301
Å
α angle
73.02
°
β angle
73.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ni2Pt
Sc
4.00 · 57.1%
Ni
2.00 · 28.6%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.6181
eV/atom
Corrected total energy
-47.3086
eV
Raw total energy
-47.3086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
4.7928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

ScNi Sc2Pt

Computed at

2023-10-15 17:41:45

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: agm006003095).

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 agm006003095
data_agm006003095
_cell_length_a     4.51587
_cell_length_b     4.51587
_cell_length_c     7.73014
_cell_angle_alpha  73.01656
_cell_angle_beta   73.01656
_cell_angle_gamma  59.99999
_cell_volume       128.52187
_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 0.87127 0.87127 0.38618 1.00000
  Sc2 Sc 0.12873 0.12873 0.61382 1.00000
  Sc3 Sc 0.61959 0.61959 0.14124 1.00000
  Sc4 Sc 0.38041 0.38041 0.85876 1.00000
  Ni1 Ni 0.74636 0.74636 0.76091 1.00000
  Ni2 Ni 0.25364 0.25364 0.23909 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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