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Co6NiPt12

Alexandria ALEX

Alex-ID: agm006118971 · Space group: R-3 (#148)

Basic Information

Formula
Co6NiPt12
Alex-ID
agm006118971
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
269.78
ų
Cell a
6.6649
Å
Cell b
7.1886
Å
Cell c
7.1886
Å
α angle
69.10
°
β angle
72.00
°
γ angle
108.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6NiPt12
Co
6.00 · 31.6%
Ni
1.00 · 5.3%
Pt
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.0439
eV/atom
Corrected total energy
-122.4173
eV
Raw total energy
-122.4173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4265
Total magnetisation
16.0836
μB

Additional Information

Prototype ID

AB6C12_76_spg148

Decomposition

CoNiPt2 CoPt2

Computed at

2023-08-25 16:58:58.148239

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: agm006118971).

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 agm006118971
data_agm006118971
_cell_length_a     6.66493
_cell_length_b     7.18858
_cell_length_c     7.18858
_cell_angle_alpha  69.10045
_cell_angle_beta   71.99791
_cell_angle_gamma  108.00209
_cell_volume       269.78301
_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
  Co1 Co 0.41824 0.46775 0.21221 1.00000
  Co2 Co 0.04950 0.67996 0.53225 1.00000
  Co3 Co 0.36955 0.78779 0.67996 1.00000
  Co4 Co 0.58176 0.53225 0.78779 1.00000
  Co5 Co 0.95050 0.32004 0.46775 1.00000
  Co6 Co 0.63045 0.21221 0.32004 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.52408 0.84520 0.26935 1.00000
  Pt2 Pt 0.67888 0.88545 0.84520 1.00000
  Pt3 Pt 0.79343 0.26935 0.88545 1.00000
  Pt4 Pt 0.47592 0.15480 0.73065 1.00000
  Pt5 Pt 0.32112 0.11455 0.15480 1.00000
  Pt6 Pt 0.20657 0.73065 0.11455 1.00000
  Pt7 Pt 0.26193 0.42609 0.62787 1.00000
  Pt8 Pt 0.11020 0.37213 0.05395 1.00000
  Pt9 Pt 0.16415 0.05395 0.57391 1.00000
  Pt10 Pt 0.73807 0.57391 0.37213 1.00000
  Pt11 Pt 0.88980 0.62787 0.94605 1.00000
  Pt12 Pt 0.83585 0.94605 0.42609 1.00000
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