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CoNi3Pt

Alexandria ALEX

Alex-ID: agm003705154 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CoNi3Pt
Alex-ID
agm003705154
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
130.83
ų
Cell a
4.6124
Å
Cell b
5.7238
Å
Cell c
5.7226
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi3Pt
Co
2.00 · 20.0%
Ni
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4756
eV/atom
Formation energy
0.4212
eV/atom
Corrected total energy
-56.9147
eV
Raw total energy
-56.9147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.8552
Total magnetisation
8.5318
μB

Additional Information

Prototype ID

ABC3_4415_spg194

Decomposition

CoNi3 Ni3Pt Co3Pt

Computed at

2022-04-15 17:08:12.412013

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: agm003705154).

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 agm003705154
data_agm003705154
_cell_length_a     4.61244
_cell_length_b     5.72379
_cell_length_c     5.72261
_cell_angle_alpha  120.01010
_cell_angle_beta   89.99984
_cell_angle_gamma  90.00007
_cell_volume       130.82614
_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 0.00002 1.00000 1.00000 1.00000
  Co2 Co 0.49998 0.99999 0.99999 1.00000
  Ni1 Ni 0.75006 0.60384 0.80204 1.00000
  Ni2 Ni 0.24995 0.80187 0.60376 1.00000
  Ni3 Ni 0.24995 0.39617 0.19798 1.00000
  Ni4 Ni 0.75005 0.19812 0.39622 1.00000
  Ni5 Ni 0.24994 0.80185 0.19802 1.00000
  Ni6 Ni 0.75006 0.19815 0.80200 1.00000
  Pt1 Pt 0.74993 0.66672 0.33340 1.00000
  Pt2 Pt 0.25007 0.33329 0.66664 1.00000
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