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Zn3FeCu3

Alexandria ALEX

Alex-ID: agm005991502 · Space group: Cmmm (#65)

Basic Information

Formula
Zn3FeCu3
Alex-ID
agm005991502
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.32
ų
Cell a
5.9772
Å
Cell b
5.9772
Å
Cell c
5.3552
Å
α angle
90.01
°
β angle
90.01
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3FeCu3
Zn
6.00 · 42.9%
Fe
2.00 · 14.3%
Cu
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
0.1226
eV/atom
Corrected total energy
-47.8383
eV
Raw total energy
-47.8383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
6.3873
Total magnetisation
5.3057
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

Zn8Cu5 Cu Fe

Computed at

2023-08-07 19:27:55.950929

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: agm005991502).

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 agm005991502
data_agm005991502
_cell_length_a     5.97717
_cell_length_b     5.97717
_cell_length_c     5.35519
_cell_angle_alpha  90.00546
_cell_angle_beta   90.00546
_cell_angle_gamma  89.97866
_cell_volume       191.32269
_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 0.25962 0.25962 0.50063 1.00000
  Zn2 Zn 0.27990 0.72010 0.50000 1.00000
  Zn3 Zn 0.72010 0.27990 0.50000 1.00000
  Zn4 Zn 0.28234 0.71766 0.00000 1.00000
  Zn5 Zn 0.71766 0.28234 1.00000 1.00000
  Zn6 Zn 0.74038 0.74038 0.49937 1.00000
  Fe1 Fe 0.27302 0.27302 0.99955 1.00000
  Fe2 Fe 0.72698 0.72698 0.00045 1.00000
  Cu1 Cu 0.99974 0.99974 0.76079 1.00000
  Cu2 Cu 0.49965 0.00029 0.24749 1.00000
  Cu3 Cu 0.00029 0.49965 0.24749 1.00000
  Cu4 Cu 0.50035 0.99971 0.75251 1.00000
  Cu5 Cu 0.99971 0.50035 0.75251 1.00000
  Cu6 Cu 0.00026 0.00026 0.23921 1.00000
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