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Zn2Cd2FePt5

Alexandria ALEX

Alex-ID: agm005131503 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zn2Cd2FePt5
Alex-ID
agm005131503
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
329.86
ų
Cell a
3.7759
Å
Cell b
9.3466
Å
Cell c
9.3466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cd2FePt5
Zn
4.00 · 20.0%
Cd
4.00 · 20.0%
Fe
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.2249
eV/atom
Corrected total energy
-91.1103
eV
Raw total energy
-91.1103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
6.7072
Total magnetisation
8.0953
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

ZnCdPt2 ZnFe4Pt5 CdPt

Computed at

2022-07-14 19:09:27.637953

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: agm005131503).

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 agm005131503
data_agm005131503
_cell_length_a     3.77593
_cell_length_b     9.34655
_cell_length_c     9.34655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.85759
_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 0.12769 0.62769 1.00000
  Zn2 Zn 0.00000 0.87231 0.37231 1.00000
  Zn3 Zn 0.00000 0.62769 0.87231 1.00000
  Zn4 Zn 0.00000 0.37231 0.12769 1.00000
  Cd1 Cd 0.00000 0.67144 0.17144 1.00000
  Cd2 Cd 0.00000 0.32856 0.82856 1.00000
  Cd3 Cd 0.00000 0.17144 0.32856 1.00000
  Cd4 Cd 0.00000 0.82856 0.67144 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.19352 0.07560 1.00000
  Pt2 Pt 0.50000 0.80648 0.92440 1.00000
  Pt3 Pt 0.50000 0.07560 0.80648 1.00000
  Pt4 Pt 0.50000 0.69352 0.42440 1.00000
  Pt5 Pt 0.50000 0.92440 0.19352 1.00000
  Pt6 Pt 0.50000 0.30648 0.57560 1.00000
  Pt7 Pt 0.50000 0.57560 0.69352 1.00000
  Pt8 Pt 0.50000 0.42440 0.30648 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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