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Cd6CuPt5

Alexandria ALEX

Alex-ID: agm006136295 · Space group: Cmmm (#65)

Basic Information

Formula
Cd6CuPt5
Alex-ID
agm006136295
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
209.77
ų
Cell a
4.1890
Å
Cell b
7.9155
Å
Cell c
6.6642
Å
α angle
90.00
°
β angle
71.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6CuPt5
Pt
5.00 · 41.7%
Cu
1.00 · 8.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.2345
eV/atom
Corrected total energy
-42.9551
eV
Raw total energy
-42.9551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Cu3Pt Cd2Pt CdPt

Computed at

2023-08-25 19:15:25.900503

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: agm006136295).

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 agm006136295
data_agm006136295
_cell_length_a     4.18901
_cell_length_b     7.91546
_cell_length_c     6.66421
_cell_angle_alpha  89.99997
_cell_angle_beta   71.68195
_cell_angle_gamma  89.99993
_cell_volume       209.77408
_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
  Pt1 Pt 0.66659 0.50000 0.66682 1.00000
  Pt2 Pt 0.33822 0.00000 0.32356 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.66178 1.00000 0.67644 1.00000
  Pt5 Pt 0.33341 0.50000 0.33318 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.83319 0.75098 0.33363 1.00000
  Cd2 Cd 0.83318 0.24902 0.33363 1.00000
  Cd3 Cd 0.50000 0.25079 1.00000 1.00000
  Cd4 Cd 0.50000 0.74921 0.00000 1.00000
  Cd5 Cd 0.16682 0.75098 0.66637 1.00000
  Cd6 Cd 0.16681 0.24902 0.66637 1.00000
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