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Zn(FeRh)2

Alexandria ALEX

Alex-ID: agm014759644 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn(FeRh)2
Alex-ID
agm014759644
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
66.71
ų
Cell a
7.8915
Å
Cell b
7.8915
Å
Cell c
7.8915
Å
α angle
158.37
°
β angle
158.37
°
γ angle
30.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(FeRh)2
Zn
1.00 · 20.0%
Fe
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.2082
eV/atom
Corrected total energy
-33.9476
eV
Raw total energy
-33.9476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
2.7989
Total magnetisation
7.0228
μB

Additional Information

Prototype ID

AB2C2_4149_spg12

Decomposition

ZnFeRh2 Fe

Computed at

2025-02-27 04:57:44

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: agm014759644).

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 agm014759644
data_agm014759644
_cell_length_a     7.89146
_cell_length_b     7.89146
_cell_length_c     7.89146
_cell_angle_alpha  158.37407
_cell_angle_beta   158.37407
_cell_angle_gamma  30.77093
_cell_volume       66.70604
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.70254 0.70254 0.00000 1.00000
  Fe2 Fe 0.29746 0.29746 0.00000 1.00000
  Rh1 Rh 0.10512 0.10512 0.00000 1.00000
  Rh2 Rh 0.89488 0.89488 0.00000 1.00000
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