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Pr2Ge4Pd3

Alexandria ALEX

Alex-ID: agm003333950 · Space group: Cmce (#64)

Basic Information

Formula
Pr2Ge4Pd3
Alex-ID
agm003333950
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
348.21
ų
Cell a
5.8791
Å
Cell b
7.6577
Å
Cell c
8.2742
Å
α angle
90.00
°
β angle
110.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ge4Pd3
Pr
4.00 · 22.2%
Ge
8.00 · 44.4%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.7437
eV/atom
Corrected total energy
-100.6179
eV
Raw total energy
-100.6179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
9.2182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Pr2Ge3Pd Pr(GePd)2 Pr2Ge5Pd3

Computed at

2022-01-27 04:57:07.062021

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: agm003333950).

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 agm003333950
data_agm003333950
_cell_length_a     5.87913
_cell_length_b     7.65765
_cell_length_c     8.27421
_cell_angle_alpha  90.00000
_cell_angle_beta   110.80989
_cell_angle_gamma  90.00000
_cell_volume       348.20744
_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 0.10897 0.59183 0.21793 1.00000
  Pr2 Pr 0.89103 0.40817 0.78207 1.00000
  Pr3 Pr 0.39103 0.09183 0.78207 1.00000
  Pr4 Pr 0.60897 0.90817 0.21793 1.00000
  Ge1 Ge 0.69162 0.75000 0.88324 1.00000
  Ge2 Ge 0.80838 0.25000 0.11676 1.00000
  Ge3 Ge 0.30838 0.25000 0.11676 1.00000
  Ge4 Ge 0.19162 0.75000 0.88324 1.00000
  Ge5 Ge 0.18202 0.97572 0.36405 1.00000
  Ge6 Ge 0.81798 0.02428 0.63595 1.00000
  Ge7 Ge 0.31798 0.47572 0.63595 1.00000
  Ge8 Ge 0.68202 0.52428 0.36405 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.52714 0.75000 0.55428 1.00000
  Pd4 Pd 0.97286 0.25000 0.44572 1.00000
  Pd5 Pd 0.47286 0.25000 0.44572 1.00000
  Pd6 Pd 0.02714 0.75000 0.55428 1.00000
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