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Re(PdPt4)2

Alexandria ALEX

Alex-ID: agm005967321 · Space group: C2/m (#12)

Basic Information

Formula
Re(PdPt4)2
Alex-ID
agm005967321
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.19
ų
Cell a
3.9417
Å
Cell b
7.4006
Å
Cell c
6.2780
Å
α angle
104.82
°
β angle
89.98
°
γ angle
105.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(PdPt4)2
Re
1.00 · 9.1%
Pd
2.00 · 18.2%
Pt
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.0400
eV/atom
Corrected total energy
-71.9775
eV
Raw total energy
-71.9775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

RePdPt2 PdPt4 RePt3

Computed at

2023-09-29 11:05:05

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: agm005967321).

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 agm005967321
data_agm005967321
_cell_length_a     3.94166
_cell_length_b     7.40057
_cell_length_c     6.27802
_cell_angle_alpha  104.81683
_cell_angle_beta   89.98081
_cell_angle_gamma  105.45135
_cell_volume       170.19276
_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
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.77474 0.54936 0.36602 1.00000
  Pd2 Pd 0.22526 0.45064 0.63398 1.00000
  Pt1 Pt 0.13303 0.26649 0.17349 1.00000
  Pt2 Pt 0.04429 0.08869 0.73161 1.00000
  Pt3 Pt 0.67942 0.35889 0.90995 1.00000
  Pt4 Pt 0.58929 0.17864 0.44280 1.00000
  Pt5 Pt 0.41071 0.82136 0.55720 1.00000
  Pt6 Pt 0.32058 0.64111 0.09005 1.00000
  Pt7 Pt 0.95571 0.91131 0.26839 1.00000
  Pt8 Pt 0.86697 0.73351 0.82651 1.00000
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