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Pr2In2AgPd5

Alexandria ALEX

Alex-ID: agm005139867 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pr2In2AgPd5
Alex-ID
agm005139867
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
417.55
ų
Cell a
3.6491
Å
Cell b
10.6970
Å
Cell c
10.6970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2In2AgPd5
Pr
4.00 · 20.0%
In
4.00 · 20.0%
Ag
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-0.4301
eV/atom
Corrected total energy
-96.4465
eV
Raw total energy
-96.4465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

PrInPd2 Pr8InPd24 In3AgPd4 Ag

Computed at

2022-07-15 02:35:13.831322

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: agm005139867).

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 agm005139867
data_agm005139867
_cell_length_a     3.64908
_cell_length_b     10.69700
_cell_length_c     10.69700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.54893
_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 0.67156 0.17156 1.00000
  Pr2 Pr 0.00000 0.32844 0.82844 1.00000
  Pr3 Pr 0.00000 0.17156 0.32844 1.00000
  Pr4 Pr 0.00000 0.82844 0.67156 1.00000
  In1 In 0.00000 0.12972 0.62972 1.00000
  In2 In 0.00000 0.87028 0.37028 1.00000
  In3 In 0.00000 0.62972 0.87028 1.00000
  In4 In 0.00000 0.37028 0.12972 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 0.19588 0.04607 1.00000
  Pd2 Pd 0.50000 0.80412 0.95393 1.00000
  Pd3 Pd 0.50000 0.04607 0.80412 1.00000
  Pd4 Pd 0.50000 0.69588 0.45393 1.00000
  Pd5 Pd 0.50000 0.95393 0.19588 1.00000
  Pd6 Pd 0.50000 0.30412 0.54607 1.00000
  Pd7 Pd 0.50000 0.54607 0.69588 1.00000
  Pd8 Pd 0.50000 0.45393 0.30412 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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