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Zn(CoPt)2

Alexandria ALEX

Alex-ID: agm002369934 · Space group: Immm (#71)

Basic Information

Formula
Zn(CoPt)2
Alex-ID
agm002369934
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
70.36
ų
Cell a
4.1222
Å
Cell b
4.7458
Å
Cell c
4.7458
Å
α angle
95.66
°
β angle
64.21
°
γ angle
64.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CoPt)2
Zn
1.00 · 20.0%
Co
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2996
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-27.5370
eV
Raw total energy
-27.5370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
4.9734
Total magnetisation
3.8518
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Co3Pt CoPt2 ZnPt

Computed at

2019-04-19 11:21:14

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: agm002369934).

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 agm002369934
data_agm002369934
_cell_length_a     4.12216
_cell_length_b     4.74580
_cell_length_c     4.74580
_cell_angle_alpha  95.66248
_cell_angle_beta   64.20981
_cell_angle_gamma  64.20982
_cell_volume       70.35940
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.77127 0.72898 0.72898 1.00000
  Co2 Co 0.22873 0.27102 0.27102 1.00000
  Pt1 Pt 0.50000 0.30906 0.69094 1.00000
  Pt2 Pt 0.50000 0.69094 0.30906 1.00000
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