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NiSbPt6

Alexandria ALEX

Alex-ID: agm005754711 · Space group: Fmmm (#69)

Basic Information

Formula
NiSbPt6
Alex-ID
agm005754711
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
126.41
ų
Cell a
4.7853
Å
Cell b
4.7853
Å
Cell c
6.4628
Å
α angle
104.53
°
β angle
104.53
°
γ angle
108.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSbPt6
Ni
1.00 · 12.5%
Sb
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-47.1184
eV
Raw total energy
-47.1184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.8852
Total magnetisation
0.2953
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

NiPt4 Sb2Pt3 Pt

Computed at

2023-07-25 00:29:20.637706

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: agm005754711).

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 agm005754711
data_agm005754711
_cell_length_a     4.78527
_cell_length_b     4.78526
_cell_length_c     6.46277
_cell_angle_alpha  104.53205
_cell_angle_beta   104.52802
_cell_angle_gamma  108.80325
_cell_volume       126.41146
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.62278 0.12277 0.24554 1.00000
  Pt2 Pt 0.87721 0.37724 0.75446 1.00000
  Pt3 Pt 0.24211 0.24211 0.48422 1.00000
  Pt4 Pt 0.12279 0.62276 0.24554 1.00000
  Pt5 Pt 0.37722 0.87723 0.75446 1.00000
  Pt6 Pt 0.75789 0.75789 0.51578 1.00000
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