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Sr2PdRh3

Alexandria ALEX

Alex-ID: agm034973525 · Space group: R-3m (#166)

Basic Information

Formula
Sr2PdRh3
Alex-ID
agm034973525
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
118.45
ų
Cell a
5.5387
Å
Cell b
5.5387
Å
Cell c
5.5387
Å
α angle
59.38
°
β angle
59.38
°
γ angle
59.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PdRh3
Sr
2.00 · 33.3%
Pd
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.3432
eV/atom
Corrected total energy
-32.6851
eV
Raw total energy
-32.6851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2349
Total magnetisation
0.4503
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

SrPd2 SrRh2

Computed at

2025-04-13 17:40:25

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: agm034973525).

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 agm034973525
data_agm034973525
_cell_length_a     5.53875
_cell_length_b     5.53875
_cell_length_c     5.53875
_cell_angle_alpha  59.38014
_cell_angle_beta   59.38014
_cell_angle_gamma  59.38014
_cell_volume       118.45382
_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
  Sr1 Sr 0.37642 0.37642 0.37642 1.00000
  Sr2 Sr 0.62358 0.62358 0.62358 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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