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CoNi3Pt2

Alexandria ALEX

Alex-ID: agm020997699 · Space group: C2/c (#15)

Basic Information

Formula
CoNi3Pt2
Alex-ID
agm020997699
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
152.54
ų
Cell a
6.8969
Å
Cell b
6.8969
Å
Cell c
4.5645
Å
α angle
89.44
°
β angle
90.56
°
γ angle
135.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi3Pt2
Co
2.00 · 16.7%
Ni
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.0435
eV/atom
Corrected total energy
-73.8255
eV
Raw total energy
-73.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
15.4400
Total magnetisation
9.2371
μB

Additional Information

Prototype ID

AB2C3_236_spg9

Decomposition

NiPt CoNiPt Ni3Pt

Computed at

2025-04-13 18:27:09

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: agm020997699).

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 agm020997699
data_agm020997699
_cell_length_a     6.89694
_cell_length_b     6.89694
_cell_length_c     4.56454
_cell_angle_alpha  89.43923
_cell_angle_beta   90.56077
_cell_angle_gamma  135.36367
_cell_volume       152.54463
_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 0.10921 0.10921 0.25000 1.00000
  Co2 Co 0.89079 0.89079 0.75000 1.00000
  Ni1 Ni 0.36581 0.36581 0.75000 1.00000
  Ni2 Ni 0.63419 0.63419 0.25000 1.00000
  Ni3 Ni 0.28577 0.96256 0.58571 1.00000
  Ni4 Ni 0.96256 0.28577 0.91429 1.00000
  Ni5 Ni 0.03744 0.71423 0.08571 1.00000
  Ni6 Ni 0.71423 0.03744 0.41429 1.00000
  Pt1 Pt 0.52905 0.20538 0.09159 1.00000
  Pt2 Pt 0.79462 0.47095 0.59159 1.00000
  Pt3 Pt 0.20538 0.52905 0.40841 1.00000
  Pt4 Pt 0.47095 0.79462 0.90841 1.00000
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