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Zr4PdRh3

Alexandria ALEX

Alex-ID: agm048604277 · Space group: Cm (#8)

Basic Information

Formula
Zr4PdRh3
Alex-ID
agm048604277
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.10
ų
Cell a
5.5256
Å
Cell b
5.5256
Å
Cell c
5.3441
Å
α angle
79.47
°
β angle
100.53
°
γ angle
73.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4PdRh3
Zr
4.00 · 50.0%
Pd
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.7585
eV/atom
Corrected total energy
-67.5075
eV
Raw total energy
-67.5075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Zr4Pd3Rh ZrRh

Computed at

2024-12-06 11:49:06

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: agm048604277).

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 agm048604277
data_agm048604277
_cell_length_a     5.52558
_cell_length_b     5.52558
_cell_length_c     5.34407
_cell_angle_alpha  79.47497
_cell_angle_beta   100.52503
_cell_angle_gamma  73.63512
_cell_volume       149.10489
_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 0.72366 0.78122 0.74822 1.00000
  Zr2 Zr 0.21878 0.27634 0.74822 1.00000
  Zr3 Zr 0.83625 0.16375 0.19161 1.00000
  Zr4 Zr 0.32924 0.67076 0.17498 1.00000
  Pd1 Pd 0.68957 0.31043 0.64382 1.00000
  Rh1 Rh 0.20071 0.79929 0.64861 1.00000
  Rh2 Rh 0.35732 0.14484 0.27889 1.00000
  Rh3 Rh 0.85516 0.64268 0.27889 1.00000
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