Navigation

HEAS Data Platform · Materials Science Database

Pr3PdI2

Alexandria ALEX

Alex-ID: agm040893104 · Space group: Immm (#71)

Basic Information

Formula
Pr3PdI2
Alex-ID
agm040893104
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
197.06
ų
Cell a
8.3869
Å
Cell b
8.3869
Å
Cell c
8.3869
Å
α angle
151.41
°
β angle
135.43
°
γ angle
53.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3PdI2
Pr
3.00 · 50.0%
Pd
1.00 · 16.7%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-0.8421
eV/atom
Corrected total energy
-27.6976
eV
Raw total energy
-27.6976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.4123
Total magnetisation
-0.0033
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

Pr7Pd3 PrPd PrI2

Computed at

2025-04-14 05:31:55

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: agm040893104).

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 agm040893104
data_agm040893104
_cell_length_a     8.38694
_cell_length_b     8.38694
_cell_length_c     8.38694
_cell_angle_alpha  151.40548
_cell_angle_beta   135.43043
_cell_angle_gamma  53.81265
_cell_volume       197.06406
_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 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.12891 0.62891 0.50000 1.00000
  Pr3 Pr 0.87109 0.37109 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.68079 0.68079 0.00000 1.00000
  I2 I 0.31921 0.31921 0.00000 1.00000
Get direct link