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Zn4Rh5

Alexandria ALEX

Alex-ID: agm005504595 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn4Rh5
Alex-ID
agm005504595
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.83
ų
Cell a
6.0348
Å
Cell b
6.0348
Å
Cell c
6.0348
Å
α angle
96.20
°
β angle
96.20
°
γ angle
141.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Rh5
Zn
4.00 · 44.4%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-0.1491
eV/atom
Corrected total energy
-43.2123
eV
Raw total energy
-43.2123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.9812
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

ZnRh Rh

Computed at

2023-03-19 16:09:18.195000

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: agm005504595).

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 agm005504595
data_agm005504595
_cell_length_a     6.03482
_cell_length_b     6.03482
_cell_length_c     6.03482
_cell_angle_alpha  96.19652
_cell_angle_beta   96.19652
_cell_angle_gamma  141.63956
_cell_volume       128.82674
_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 0.32220 0.32220 1.00000
  Zn2 Zn 0.00000 0.67780 0.67780 1.00000
  Zn3 Zn 0.32220 0.00000 0.32220 1.00000
  Zn4 Zn 0.67780 0.00000 0.67780 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.33146 0.33146 0.66292 1.00000
  Rh3 Rh 0.33146 0.66854 0.00000 1.00000
  Rh4 Rh 0.66854 0.33146 0.00000 1.00000
  Rh5 Rh 0.66854 0.66854 0.33708 1.00000
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