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Zn3Fe2Rh5

Alexandria ALEX

Alex-ID: agm043153128 · Space group: R-3m (#166)

Basic Information

Formula
Zn3Fe2Rh5
Alex-ID
agm043153128
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
136.71
ų
Cell a
9.0415
Å
Cell b
9.0415
Å
Cell c
9.0415
Å
α angle
27.25
°
β angle
27.25
°
γ angle
27.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Fe2Rh5
Zn
3.00 · 30.0%
Fe
2.00 · 20.0%
Rh
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.2860
eV/atom
Corrected total energy
-60.3771
eV
Raw total energy
-60.3771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8927
Total magnetisation
8.6625
μB

Additional Information

Prototype ID

A2B3C5_879_spg166

Decomposition

ZnFeRh2 Zn2FeRh3

Computed at

2024-11-14 14:54:38.119269

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: agm043153128).

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 agm043153128
data_agm043153128
_cell_length_a     9.04153
_cell_length_b     9.04153
_cell_length_c     9.04153
_cell_angle_alpha  27.24877
_cell_angle_beta   27.24877
_cell_angle_gamma  27.24877
_cell_volume       136.71442
_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 0.50000 1.00000
  Zn2 Zn 0.29985 0.29985 0.29985 1.00000
  Zn3 Zn 0.70015 0.70015 0.70015 1.00000
  Fe1 Fe 0.89991 0.89991 0.89991 1.00000
  Fe2 Fe 0.10009 0.10009 0.10009 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.80020 0.80020 0.80020 1.00000
  Rh3 Rh 0.19980 0.19980 0.19980 1.00000
  Rh4 Rh 0.59925 0.59925 0.59925 1.00000
  Rh5 Rh 0.40075 0.40075 0.40075 1.00000
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