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Zn2Fe2Co5

Alexandria ALEX

Alex-ID: agm009854482 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Fe2Co5
Alex-ID
agm009854482
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.35
ų
Cell a
4.4702
Å
Cell b
4.4702
Å
Cell c
7.6285
Å
α angle
70.82
°
β angle
70.82
°
γ angle
47.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Fe2Co5
Zn
2.00 · 22.2%
Fe
2.00 · 22.2%
Co
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-54.7782
eV
Raw total energy
-54.7782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
9.2921
Total magnetisation
12.1796
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

ZnFe3Co4 Co Zn11Co2

Computed at

2024-05-03 19:49:52.353200

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: agm009854482).

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 agm009854482
data_agm009854482
_cell_length_a     4.47017
_cell_length_b     4.47017
_cell_length_c     7.62849
_cell_angle_alpha  70.82137
_cell_angle_beta   70.82137
_cell_angle_gamma  47.16127
_cell_volume       104.34927
_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 0.66922 0.66922 0.77922 1.00000
  Zn2 Zn 0.33078 0.33078 0.22078 1.00000
  Fe1 Fe 0.00784 0.00784 0.66095 1.00000
  Fe2 Fe 0.99216 0.99216 0.33905 1.00000
  Co1 Co 0.66591 0.66591 0.11323 1.00000
  Co2 Co 0.33409 0.33409 0.88677 1.00000
  Co3 Co 0.33540 0.33540 0.55513 1.00000
  Co4 Co 0.66460 0.66460 0.44487 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
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