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Zr2Fe

Alexandria ALEX

Alex-ID: agm005458665 · Space group: Cm (#8)

Basic Information

Formula
Zr2Fe
Alex-ID
agm005458665
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
115.49
ų
Cell a
5.6584
Å
Cell b
5.6584
Å
Cell c
6.7756
Å
α angle
78.39
°
β angle
78.39
°
γ angle
32.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Fe
Zr
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2114
eV/atom
Formation energy
0.0590
eV/atom
Corrected total energy
-50.7638
eV
Raw total energy
-50.7638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
5.7875
Total magnetisation
1.9890
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Zr3Fe ZrFe2

Computed at

2023-03-20 21:12:14.525965

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: agm005458665).

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 agm005458665
data_agm005458665
_cell_length_a     5.65838
_cell_length_b     5.65838
_cell_length_c     6.77563
_cell_angle_alpha  78.39239
_cell_angle_beta   78.39239
_cell_angle_gamma  32.99093
_cell_volume       115.49354
_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 0.62165 0.62165 0.74886 1.00000
  Zr2 Zr 0.62961 0.62961 0.25723 1.00000
  Zr3 Zr 0.91098 0.91098 0.54250 1.00000
  Zr4 Zr 0.32492 0.32492 0.93962 1.00000
  Fe1 Fe 0.00247 0.00247 0.05606 1.00000
  Fe2 Fe 0.34370 0.34370 0.28907 1.00000
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