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Pr(InPd2)4

Alexandria ALEX

Alex-ID: agm003672391 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(InPd2)4
Alex-ID
agm003672391
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
244.97
ų
Cell a
5.8611
Å
Cell b
7.0982
Å
Cell c
7.0982
Å
α angle
80.19
°
β angle
65.62
°
γ angle
65.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(InPd2)4
Pr
1.00 · 7.7%
In
4.00 · 30.8%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.4750
eV/atom
Corrected total energy
-63.5806
eV
Raw total energy
-63.5806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_67_spg139

Decomposition

PrIn2Pd3 Pr8InPd24 In3Pd5

Computed at

2022-04-21 07:57:45.240870

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: agm003672391).

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 agm003672391
data_agm003672391
_cell_length_a     5.86107
_cell_length_b     7.09820
_cell_length_c     7.09820
_cell_angle_alpha  80.18600
_cell_angle_beta   65.61562
_cell_angle_gamma  65.61562
_cell_volume       244.97127
_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 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.34271 0.65729 1.00000
  Pd2 Pd 0.00000 0.65729 0.34271 1.00000
  Pd3 Pd 0.34271 0.65729 0.65729 1.00000
  Pd4 Pd 0.65729 0.34271 0.34271 1.00000
  Pd5 Pd 0.50000 0.77953 0.22047 1.00000
  Pd6 Pd 0.50000 0.22047 0.77953 1.00000
  Pd7 Pd 0.27953 0.22047 0.22047 1.00000
  Pd8 Pd 0.72047 0.77953 0.77953 1.00000
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