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Co2(NiPt)5

Alexandria ALEX

Alex-ID: agm005662807 · Space group: C2/m (#12)

Basic Information

Formula
Co2(NiPt)5
Alex-ID
agm005662807
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.16
ų
Cell a
3.6945
Å
Cell b
7.9372
Å
Cell c
5.9700
Å
α angle
98.64
°
β angle
71.98
°
γ angle
76.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2(NiPt)5
Co
2.00 · 16.7%
Ni
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.0681
eV/atom
Corrected total energy
-74.4248
eV
Raw total energy
-74.4248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
13.5144
Total magnetisation
8.8436
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

NiPt CoNiPt

Computed at

2023-06-18 22:00:27.250167

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: agm005662807).

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 agm005662807
data_agm005662807
_cell_length_a     3.69455
_cell_length_b     7.93716
_cell_length_c     5.97001
_cell_angle_alpha  98.64248
_cell_angle_beta   71.97536
_cell_angle_gamma  76.54170
_cell_volume       157.15665
_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 0.32656 0.50154 0.84533 1.00000
  Co2 Co 0.67344 0.49846 0.15467 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.67315 0.73941 0.91429 1.00000
  Ni3 Ni 0.33141 0.00125 0.33593 1.00000
  Ni4 Ni 0.66859 0.99875 0.66407 1.00000
  Ni5 Ni 0.32685 0.26059 0.08571 1.00000
  Pt1 Pt 0.66457 0.25945 0.41141 1.00000
  Pt2 Pt 0.99323 0.25659 0.75696 1.00000
  Pt3 Pt 0.00677 0.74341 0.24304 1.00000
  Pt4 Pt 0.33543 0.74055 0.58859 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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