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ZrFe3Co2

Alexandria ALEX

Alex-ID: agm034984084 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ZrFe3Co2
Alex-ID
agm034984084
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
80.37
ų
Cell a
4.8387
Å
Cell b
4.8387
Å
Cell c
3.9473
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrFe3Co2
Zr
1.00 · 16.7%
Fe
3.00 · 50.0%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.1089
eV/atom
Corrected total energy
-48.8370
eV
Raw total energy
-48.8370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
5.9794
Total magnetisation
8.9845
μB

Additional Information

Prototype ID

AB2C3_517_spg6

Decomposition

Fe2Co ZrFe2 Zr6Fe7Co16

Computed at

2024-09-13 13:58:26.792008

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: agm034984084).

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 agm034984084
data_agm034984084
_cell_length_a     4.83873
_cell_length_b     4.83873
_cell_length_c     3.94727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.58524
_cell_volume       80.36933
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.83300 0.16700 0.00000 1.00000
  Fe3 Fe 0.16700 0.83300 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
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