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Zn3Rh2

Alexandria ALEX

Alex-ID: agm005408835 · Space group: R-3m (#166)

Basic Information

Formula
Zn3Rh2
Alex-ID
agm005408835
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
72.19
ų
Cell a
10.6464
Å
Cell b
10.6464
Å
Cell c
10.6464
Å
α angle
15.19
°
β angle
15.19
°
γ angle
15.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Rh2
Zn
3.00 · 60.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
-0.2052
eV/atom
Corrected total energy
-19.5633
eV
Raw total energy
-19.5633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
3.3450
Total magnetisation
0.4644
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Zn2Rh Zn4Rh3

Computed at

2023-03-17 22:16:18.518642

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: agm005408835).

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 agm005408835
data_agm005408835
_cell_length_a     10.64636
_cell_length_b     10.64636
_cell_length_c     10.64636
_cell_angle_alpha  15.19261
_cell_angle_beta   15.19261
_cell_angle_gamma  15.19261
_cell_volume       72.19175
_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
  Zn2 Zn 0.79716 0.79716 0.79716 1.00000
  Zn3 Zn 0.20284 0.20284 0.20284 1.00000
  Rh1 Rh 0.60123 0.60123 0.60123 1.00000
  Rh2 Rh 0.39877 0.39877 0.39877 1.00000
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