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Zn3CdPt6

Alexandria ALEX

Alex-ID: agm006069656 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Zn3CdPt6
Alex-ID
agm006069656
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
308.36
ų
Cell a
4.0840
Å
Cell b
8.4839
Å
Cell c
8.9227
Å
α angle
94.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3CdPt6
Zn
6.00 · 30.0%
Cd
2.00 · 10.0%
Pt
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.3950
eV/atom
Corrected total energy
-90.4720
eV
Raw total energy
-90.4720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
9.5374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_281_spg11

Decomposition

Zn3Pt5 ZnCdPt2 ZnPt3

Computed at

2023-09-23 14:18:43

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: agm006069656).

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 agm006069656
data_agm006069656
_cell_length_a     4.08395
_cell_length_b     8.48385
_cell_length_c     8.92271
_cell_angle_alpha  94.10435
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.35791
_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 0.25000 0.55305 0.39573 1.00000
  Zn2 Zn 0.75000 0.44695 0.60427 1.00000
  Zn3 Zn 0.25000 0.34738 0.81140 1.00000
  Zn4 Zn 0.75000 0.65262 0.18860 1.00000
  Zn5 Zn 0.25000 0.75007 0.98108 1.00000
  Zn6 Zn 0.75000 0.24993 0.01892 1.00000
  Cd1 Cd 0.25000 0.94504 0.60158 1.00000
  Cd2 Cd 0.75000 0.05496 0.39842 1.00000
  Pt1 Pt 0.25000 0.46376 0.10199 1.00000
  Pt2 Pt 0.75000 0.53624 0.89801 1.00000
  Pt3 Pt 0.25000 0.15766 0.20381 1.00000
  Pt4 Pt 0.75000 0.84234 0.79619 1.00000
  Pt5 Pt 0.25000 0.62739 0.69400 1.00000
  Pt6 Pt 0.75000 0.37261 0.30600 1.00000
  Pt7 Pt 0.25000 0.27150 0.51064 1.00000
  Pt8 Pt 0.75000 0.72850 0.48936 1.00000
  Pt9 Pt 0.25000 0.83349 0.28130 1.00000
  Pt10 Pt 0.75000 0.16651 0.71870 1.00000
  Pt11 Pt 0.25000 0.05625 0.90784 1.00000
  Pt12 Pt 0.75000 0.94375 0.09216 1.00000
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