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Sc8Ni7Pt

Alexandria ALEX

Alex-ID: agm045236591 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Sc8Ni7Pt
Alex-ID
agm045236591
Elements
3
Sites
16
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
259.81
ų
Cell a
6.3810
Å
Cell b
6.3810
Å
Cell c
6.3810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Ni7Pt
Sc
8.00 · 50.0%
Ni
7.00 · 43.8%
Pt
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.5877
eV/atom
Corrected total energy
-106.6309
eV
Raw total energy
-106.6309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9199
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB7C8_15_spg221

Decomposition

Sc5Ni4Pt ScNi

Computed at

2025-01-16 03:23:43

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: agm045236591).

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 agm045236591
data_agm045236591
_cell_length_a     6.38095
_cell_length_b     6.38095
_cell_length_c     6.38095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.81043
_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 0.75286 0.75286 0.24714 1.00000
  Sc2 Sc 0.75286 0.24714 0.75286 1.00000
  Sc3 Sc 0.75286 0.75286 0.75286 1.00000
  Sc4 Sc 0.24714 0.75286 0.75286 1.00000
  Sc5 Sc 0.75286 0.24714 0.24714 1.00000
  Sc6 Sc 0.24714 0.24714 0.24714 1.00000
  Sc7 Sc 0.24714 0.75286 0.24714 1.00000
  Sc8 Sc 0.24714 0.24714 0.75286 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  Ni5 Ni 0.00000 0.50000 0.50000 1.00000
  Ni6 Ni 0.50000 0.00000 0.50000 1.00000
  Ni7 Ni 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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