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Zn4Cd8Fe

Alexandria ALEX

Alex-ID: agm097633593 · Space group: Pm (#6)

Basic Information

Formula
Zn4Cd8Fe
Alex-ID
agm097633593
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
262.19
ų
Cell a
4.3890
Å
Cell b
8.8590
Å
Cell c
8.0090
Å
α angle
57.35
°
β angle
90.04
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Cd8Fe
Zn
4.00 · 30.8%
Cd
8.00 · 61.5%
Fe
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1540
eV/atom
Formation energy
0.1466
eV/atom
Corrected total energy
-19.0588
eV
Raw total energy
-19.0588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.6650
Total magnetisation
2.3805
μB

Additional Information

Prototype ID

AB4C8_1241_spg6

Decomposition

Zn10Fe3 Zn13Fe Cd

Computed at

2025-06-15 08:14:53

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: agm097633593).

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 agm097633593
data_agm097633593
_cell_length_a     4.38900
_cell_length_b     8.85896
_cell_length_c     8.00896
_cell_angle_alpha  57.34735
_cell_angle_beta   90.03570
_cell_angle_gamma  90.01937
_cell_volume       262.18896
_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 0.11552 0.12593 0.85789 1.00000
  Zn2 Zn 0.11660 0.52252 0.86155 1.00000
  Zn3 Zn 0.11536 0.46963 0.55806 1.00000
  Zn4 Zn 0.11598 0.97684 0.55622 1.00000
  Cd1 Cd 0.61501 0.11065 0.26167 1.00000
  Cd2 Cd 0.61479 0.59964 0.28550 1.00000
  Cd3 Cd 0.61618 0.73608 0.63177 1.00000
  Cd4 Cd 0.61536 0.16791 0.60004 1.00000
  Cd5 Cd 0.11515 0.85695 0.28767 1.00000
  Cd6 Cd 0.11454 0.35765 0.26917 1.00000
  Cd7 Cd 0.61587 0.34020 0.84117 1.00000
  Cd8 Cd 0.11432 0.76889 0.96629 1.00000
  Fe1 Fe 0.61531 0.96712 0.02300 1.00000
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