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Pr3As2Pd5

Alexandria ALEX

Alex-ID: agm003344690 · Space group: Ibam (#72)

Basic Information

Formula
Pr3As2Pd5
Alex-ID
agm003344690
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
439.17
ų
Cell a
6.0495
Å
Cell b
9.0416
Å
Cell c
9.0416
Å
α angle
84.21
°
β angle
70.46
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3As2Pd5
Pr
6.00 · 30.0%
As
4.00 · 20.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2768
eV/atom
Formation energy
-0.7320
eV/atom
Corrected total energy
-113.8699
eV
Raw total energy
-113.8698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
8.4523
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Pr8AsPd24 PrAsPd PrAs

Computed at

2022-01-30 08:31:42.248794

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: agm003344690).

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 agm003344690
data_agm003344690
_cell_length_a     6.04955
_cell_length_b     9.04161
_cell_length_c     9.04161
_cell_angle_alpha  84.21292
_cell_angle_beta   70.45550
_cell_angle_gamma  70.45547
_cell_volume       439.17163
_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 0.25000 0.00000 0.00000 1.00000
  Pr2 Pr 0.75000 0.00000 0.00000 1.00000
  Pr3 Pr 0.38276 0.41763 0.81685 1.00000
  Pr4 Pr 0.61724 0.58237 0.18315 1.00000
  Pr5 Pr 0.88276 0.81685 0.41763 1.00000
  Pr6 Pr 0.11724 0.18315 0.58237 1.00000
  As1 As 0.13772 0.70695 0.01761 1.00000
  As2 As 0.86228 0.29305 0.98239 1.00000
  As3 As 0.63772 0.01761 0.70695 1.00000
  As4 As 0.36228 0.98239 0.29305 1.00000
  Pd1 Pd 0.25000 0.50000 0.50000 1.00000
  Pd2 Pd 0.75000 0.50000 0.50000 1.00000
  Pd3 Pd 0.49689 0.75311 0.75311 1.00000
  Pd4 Pd 0.00311 0.24689 0.24689 1.00000
  Pd5 Pd 0.50311 0.24689 0.24689 1.00000
  Pd6 Pd 0.99689 0.75311 0.75311 1.00000
  Pd7 Pd 0.13260 0.51163 0.22316 1.00000
  Pd8 Pd 0.86740 0.48837 0.77684 1.00000
  Pd9 Pd 0.63260 0.22316 0.51163 1.00000
  Pd10 Pd 0.36740 0.77684 0.48837 1.00000
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