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Zr4FeCo3

Alexandria ALEX

Alex-ID: agm006004584 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4FeCo3
Alex-ID
agm006004584
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.02
ų
Cell a
4.5199
Å
Cell b
4.5200
Å
Cell c
7.1236
Å
α angle
108.55
°
β angle
108.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4FeCo3
Co
3.00 · 37.5%
Fe
1.00 · 12.5%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.2572
eV/atom
Corrected total energy
-66.0840
eV
Raw total energy
-66.0840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.3542
Total magnetisation
2.6337
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Zr7Co3 ZrFe2 ZrCo

Computed at

2023-09-24 10:11:02.682803

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: agm006004584).

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 agm006004584
data_agm006004584
_cell_length_a     4.51994
_cell_length_b     4.51997
_cell_length_c     7.12361
_cell_angle_alpha  108.55184
_cell_angle_beta   108.49673
_cell_angle_gamma  90.00000
_cell_volume       130.01791
_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
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.74986 0.24993 0.49972 1.00000
  Co3 Co 0.25014 0.75007 0.50028 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.37538 0.37528 0.75076 1.00000
  Zr2 Zr 0.62462 0.62472 0.24924 1.00000
  Zr3 Zr 0.12463 0.12471 0.24926 1.00000
  Zr4 Zr 0.87537 0.87529 0.75074 1.00000
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