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Pd5RhSe12

Alexandria ALEX

Alex-ID: agm064740992 · Space group: C2/m (#12)

Basic Information

Formula
Pd5RhSe12
Alex-ID
agm064740992
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.74
ų
Cell a
6.5384
Å
Cell b
6.5384
Å
Cell c
10.7134
Å
α angle
84.08
°
β angle
95.92
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5RhSe12
Pd
5.00 · 27.8%
Rh
1.00 · 5.6%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.2799
eV/atom
Corrected total energy
-80.2405
eV
Raw total energy
-80.2405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_18_spg12

Decomposition

PdSe2 RhSe2

Computed at

2025-03-23 07:47:18

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: agm064740992).

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 agm064740992
data_agm064740992
_cell_length_a     6.53842
_cell_length_b     6.53842
_cell_length_c     10.71339
_cell_angle_alpha  84.08356
_cell_angle_beta   95.91644
_cell_angle_gamma  59.90677
_cell_volume       387.73586
_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
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.83331 0.83331 0.00000 1.00000
  Pd3 Pd 0.16669 0.16669 0.00000 1.00000
  Pd4 Pd 0.33330 0.33330 0.50000 1.00000
  Pd5 Pd 0.66670 0.66670 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.87569 0.12431 0.12374 1.00000
  Se2 Se 0.12431 0.87569 0.87626 1.00000
  Se3 Se 0.71121 0.28879 0.62239 1.00000
  Se4 Se 0.28879 0.71121 0.37761 1.00000
  Se5 Se 0.04122 0.62876 0.62241 1.00000
  Se6 Se 0.62876 0.04122 0.37759 1.00000
  Se7 Se 0.37124 0.95878 0.62241 1.00000
  Se8 Se 0.95878 0.37124 0.37759 1.00000
  Se9 Se 0.79105 0.54228 0.87624 1.00000
  Se10 Se 0.45772 0.20895 0.87624 1.00000
  Se11 Se 0.54228 0.79105 0.12376 1.00000
  Se12 Se 0.20895 0.45772 0.12376 1.00000
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