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ZnFe5Rh6

Alexandria ALEX

Alex-ID: agm006137652 · Space group: Immm (#71)

Basic Information

Formula
ZnFe5Rh6
Alex-ID
agm006137652
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
163.88
ų
Cell a
4.2680
Å
Cell b
6.0013
Å
Cell c
7.3822
Å
α angle
113.98
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe5Rh6
Zn
1.00 · 8.3%
Rh
6.00 · 50.0%
Fe
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.1265
eV/atom
Corrected total energy
-89.2180
eV
Raw total energy
-89.2180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.1400
Total magnetisation
21.6732
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

ZnFe3Rh4 FeRh3 Fe4Rh3

Computed at

2023-09-16 19:34:18.549491

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: agm006137652).

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 agm006137652
data_agm006137652
_cell_length_a     4.26799
_cell_length_b     6.00126
_cell_length_c     7.38219
_cell_angle_alpha  113.98345
_cell_angle_beta   106.80283
_cell_angle_gamma  89.99921
_cell_volume       163.88278
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16818 0.41912 0.33636 1.00000
  Rh2 Rh 0.16818 0.91725 0.33636 1.00000
  Rh3 Rh 0.50000 0.25210 0.00000 1.00000
  Rh4 Rh 0.50000 0.74790 1.00000 1.00000
  Rh5 Rh 0.83182 0.08275 0.66364 1.00000
  Rh6 Rh 0.83182 0.58088 0.66364 1.00000
  Fe1 Fe 0.33360 0.83361 0.66721 1.00000
  Fe2 Fe 0.66597 0.66597 0.33194 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.33403 0.33403 0.66806 1.00000
  Fe5 Fe 0.66640 0.16639 0.33279 1.00000
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