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Fe6NiPt2

Alexandria ALEX

Alex-ID: agm005671664 · Space group: C2/m (#12)

Basic Information

Formula
Fe6NiPt2
Alex-ID
agm005671664
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.45
ų
Cell a
2.5826
Å
Cell b
7.1494
Å
Cell c
7.1494
Å
α angle
62.25
°
β angle
93.95
°
γ angle
93.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6NiPt2
Fe
6.00 · 66.7%
Ni
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
0.0488
eV/atom
Corrected total energy
-68.2968
eV
Raw total energy
-68.2968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
7.5829
Total magnetisation
17.2675
μB

Additional Information

Prototype ID

AB2C6_689_spg12

Decomposition

Fe6NiPt5 Fe2NiPt Fe

Computed at

2023-07-07 01:59:50.424704

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: agm005671664).

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 agm005671664
data_agm005671664
_cell_length_a     2.58256
_cell_length_b     7.14939
_cell_length_c     7.14938
_cell_angle_alpha  62.25404
_cell_angle_beta   93.94941
_cell_angle_gamma  93.94941
_cell_volume       116.44783
_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
  Fe1 Fe 0.34282 0.00063 0.33227 1.00000
  Fe2 Fe 0.66006 0.99937 0.66771 1.00000
  Fe3 Fe 0.66006 0.66771 0.99937 1.00000
  Fe4 Fe 0.49903 0.31969 0.68015 1.00000
  Fe5 Fe 0.49903 0.68015 0.31969 1.00000
  Fe6 Fe 0.34282 0.33227 0.00063 1.00000
  Ni1 Ni 0.99615 0.00038 0.00038 1.00000
  Pt1 Pt 0.98036 0.33700 0.33700 1.00000
  Pt2 Pt 0.01968 0.66281 0.66281 1.00000
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