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ZnCr4Fe

Alexandria ALEX

Alex-ID: agm005449667 · Space group: F-43m (#216)

Basic Information

Formula
ZnCr4Fe
Alex-ID
agm005449667
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
73.60
ų
Cell a
4.7040
Å
Cell b
4.7040
Å
Cell c
4.7040
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr4Fe
Zn
1.00 · 16.7%
Cr
4.00 · 66.7%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2862
eV/atom
Formation energy
0.2806
eV/atom
Corrected total energy
-46.5509
eV
Raw total energy
-46.5509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2257
Total magnetisation
1.5632
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

CrFe11 Cr Zn9Fe4

Computed at

2023-03-20 15:47:18.704649

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: agm005449667).

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 agm005449667
data_agm005449667
_cell_length_a     4.70401
_cell_length_b     4.70401
_cell_length_c     4.70401
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       73.60220
_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 0.00000 0.00000 1.00000
  Cr1 Cr 0.87732 0.37423 0.37423 1.00000
  Cr2 Cr 0.37423 0.37423 0.37423 1.00000
  Cr3 Cr 0.37423 0.37423 0.87732 1.00000
  Cr4 Cr 0.37423 0.87732 0.37423 1.00000
  Fe1 Fe 0.75000 0.75000 0.75000 1.00000
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