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Pr2AgPd5Pt2

Alexandria ALEX

Alex-ID: agm005131920 · Space group: P4/mbm (#127)

Basic Information

Formula
Pr2AgPd5Pt2
Alex-ID
agm005131920
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
389.87
ų
Cell a
4.2180
Å
Cell b
9.6141
Å
Cell c
9.6141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AgPd5Pt2
Pr
4.00 · 20.0%
Ag
2.00 · 10.0%
Pd
10.00 · 50.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.5835
eV/atom
Corrected total energy
-112.7886
eV
Raw total energy
-112.7886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.1584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Pr4Pd12Pt Pr2(PdPt)5 Ag2Pd Pr3Pd2Pt7

Computed at

2022-07-15 02:27:48.382049

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: agm005131920).

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 agm005131920
data_agm005131920
_cell_length_a     4.21801
_cell_length_b     9.61409
_cell_length_c     9.61409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.87368
_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
  Pr1 Pr 0.00000 0.67297 0.17297 1.00000
  Pr2 Pr 0.00000 0.32703 0.82703 1.00000
  Pr3 Pr 0.00000 0.17297 0.32703 1.00000
  Pr4 Pr 0.00000 0.82703 0.67297 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.20069 0.06711 1.00000
  Pd2 Pd 0.50000 0.79931 0.93289 1.00000
  Pd3 Pd 0.50000 0.06711 0.79931 1.00000
  Pd4 Pd 0.50000 0.70069 0.43289 1.00000
  Pd5 Pd 0.50000 0.93289 0.20069 1.00000
  Pd6 Pd 0.50000 0.29931 0.56711 1.00000
  Pd7 Pd 0.50000 0.56711 0.70069 1.00000
  Pd8 Pd 0.50000 0.43289 0.29931 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.12349 0.62349 1.00000
  Pt2 Pt 0.00000 0.87651 0.37651 1.00000
  Pt3 Pt 0.00000 0.62349 0.87651 1.00000
  Pt4 Pt 0.00000 0.37651 0.12349 1.00000
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