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Zn3Pd2Rh

Alexandria ALEX

Alex-ID: agm047102011 · Space group: P-3m1 (#164)

Basic Information

Formula
Zn3Pd2Rh
Alex-ID
agm047102011
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
84.95
ų
Cell a
4.3103
Å
Cell b
4.3103
Å
Cell c
5.2795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Pd2Rh
Zn
3.00 · 50.0%
Pd
2.00 · 33.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.5286
eV/atom
Corrected total energy
-24.7436
eV
Raw total energy
-24.7436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Zn3Pd2Rh

Computed at

2024-11-01 11:34:48.300945

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: agm047102011).

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 agm047102011
data_agm047102011
_cell_length_a     4.31030
_cell_length_b     4.31030
_cell_length_c     5.27951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       84.94532
_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 0.66667 0.33333 0.33987 1.00000
  Zn2 Zn 0.33333 0.66667 0.66013 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66667 0.33333 0.83695 1.00000
  Pd2 Pd 0.33333 0.66667 0.16305 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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