Navigation

HEAS Data Platform · Materials Science Database

Zr5CdPt

Alexandria ALEX

Alex-ID: agm003758552 · Space group: C2/c (#15)

Basic Information

Formula
Zr5CdPt
Alex-ID
agm003758552
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
308.73
ų
Cell a
5.4187
Å
Cell b
5.4187
Å
Cell c
10.8657
Å
α angle
79.65
°
β angle
79.65
°
γ angle
88.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5CdPt
Zr
10.00 · 71.4%
Cd
2.00 · 14.3%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
-0.1768
eV/atom
Corrected total energy
-101.9792
eV
Raw total energy
-101.9792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
16.5971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_340_spg15

Decomposition

Zr2Pt Zr2Cd Zr

Computed at

2022-04-24 20:16:31.551159

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: agm003758552).

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 agm003758552
data_agm003758552
_cell_length_a     5.41870
_cell_length_b     5.41870
_cell_length_c     10.86567
_cell_angle_alpha  79.64982
_cell_angle_beta   79.64982
_cell_angle_gamma  88.64426
_cell_volume       308.73013
_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
  Zr1 Zr 0.92316 0.52871 0.13221 1.00000
  Zr2 Zr 0.22372 0.49948 0.55989 1.00000
  Zr3 Zr 0.52871 0.92316 0.63221 1.00000
  Zr4 Zr 0.99432 0.00568 0.25000 1.00000
  Zr5 Zr 0.50052 0.77628 0.94011 1.00000
  Zr6 Zr 0.49948 0.22372 0.05989 1.00000
  Zr7 Zr 0.00568 0.99432 0.75000 1.00000
  Zr8 Zr 0.47129 0.07684 0.36779 1.00000
  Zr9 Zr 0.77628 0.50052 0.44011 1.00000
  Zr10 Zr 0.07684 0.47129 0.86779 1.00000
  Cd1 Cd 0.39013 0.60987 0.25000 1.00000
  Cd2 Cd 0.60987 0.39013 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
Get direct link