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Pr2InPd6

Alexandria ALEX

Alex-ID: agm005753634 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr2InPd6
Alex-ID
agm005753634
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
181.77
ų
Cell a
6.1384
Å
Cell b
5.8474
Å
Cell c
5.8474
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2InPd6
Pr
2.00 · 22.2%
In
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.6878
eV/atom
Corrected total energy
-49.6847
eV
Raw total energy
-49.6847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

PrIn2Pd3 Pr8InPd24

Computed at

2023-07-09 04:08:34.508258

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: agm005753634).

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 agm005753634
data_agm005753634
_cell_length_a     6.13840
_cell_length_b     5.84739
_cell_length_c     5.84739
_cell_angle_alpha  60.00026
_cell_angle_beta   89.99980
_cell_angle_gamma  89.99979
_cell_volume       181.76530
_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 0.80526 0.66667 0.66667 1.00000
  Pr2 Pr 0.19474 0.33333 0.33333 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.32277 0.35048 0.82476 1.00000
  Pd2 Pd 0.32279 0.82476 0.82476 1.00000
  Pd3 Pd 0.32277 0.82476 0.35048 1.00000
  Pd4 Pd 0.67723 0.64952 0.17524 1.00000
  Pd5 Pd 0.67721 0.17524 0.17524 1.00000
  Pd6 Pd 0.67723 0.17524 0.64952 1.00000
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