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CdCu2Pt

Alexandria ALEX

Alex-ID: agm005751677 · Space group: Cmcm (#63)

Basic Information

Formula
CdCu2Pt
Alex-ID
agm005751677
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
119.89
ų
Cell a
4.4915
Å
Cell b
5.4553
Å
Cell c
5.4553
Å
α angle
63.76
°
β angle
89.88
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu2Pt
Cd
2.00 · 25.0%
Cu
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.0854
eV/atom
Corrected total energy
-31.3458
eV
Raw total energy
-31.3458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
2.9532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_452_spg38

Decomposition

Cu3Pt Cd2Pt Cu

Computed at

2023-07-11 23:37:15.848700

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: agm005751677).

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 agm005751677
data_agm005751677
_cell_length_a     4.49153
_cell_length_b     5.45527
_cell_length_c     5.45527
_cell_angle_alpha  63.75772
_cell_angle_beta   89.88154
_cell_angle_gamma  89.88153
_cell_volume       119.89054
_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
  Cd1 Cd 0.74949 0.34957 0.34957 1.00000
  Cd2 Cd 0.25051 0.65043 0.65043 1.00000
  Cu1 Cu 0.24961 0.68664 0.13995 1.00000
  Cu2 Cu 0.75039 0.86005 0.31336 1.00000
  Cu3 Cu 0.75039 0.31336 0.86005 1.00000
  Cu4 Cu 0.24961 0.13995 0.68664 1.00000
  Pt1 Pt 0.74981 0.83556 0.83556 1.00000
  Pt2 Pt 0.25019 0.16444 0.16444 1.00000
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