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Zr4Pd12Rh

Alexandria ALEX

Alex-ID: agm006018740 · Space group: Im-3m (#229)

Basic Information

Formula
Zr4Pd12Rh
Alex-ID
agm006018740
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
290.81
ų
Cell a
7.2290
Å
Cell b
7.2290
Å
Cell c
7.2290
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Pd12Rh
Zr
4.00 · 23.5%
Pd
12.00 · 70.6%
Rh
1.00 · 5.9%

Energy & Stability

Energy above hull
0.3080
eV/atom
Formation energy
-0.4560
eV/atom
Corrected total energy
-111.6105
eV
Raw total energy
-111.6105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

ZrPd5 Zr2Pd5Rh ZrPd3

Computed at

2023-08-07 17:04:19.107907

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: agm006018740).

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 agm006018740
data_agm006018740
_cell_length_a     7.22896
_cell_length_b     7.22896
_cell_length_c     7.22896
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       290.80793
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Zr4 Zr 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 0.29741 0.29741 1.00000
  Pd2 Pd 0.00000 0.70259 0.70259 1.00000
  Pd3 Pd 0.70259 0.70259 0.00000 1.00000
  Pd4 Pd 0.29741 0.29741 1.00000 1.00000
  Pd5 Pd 0.29741 1.00000 0.29741 1.00000
  Pd6 Pd 0.70259 0.00000 0.70259 1.00000
  Pd7 Pd 0.50000 0.25000 0.75000 1.00000
  Pd8 Pd 0.50000 0.75000 0.25000 1.00000
  Pd9 Pd 0.75000 0.25000 0.50000 1.00000
  Pd10 Pd 0.25000 0.75000 0.50000 1.00000
  Pd11 Pd 0.75000 0.50000 0.25000 1.00000
  Pd12 Pd 0.25000 0.50000 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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