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Pr2GePd

Alexandria ALEX

Alex-ID: agm003623716 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr2GePd
Alex-ID
agm003623716
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
208.48
ų
Cell a
4.4428
Å
Cell b
6.0622
Å
Cell c
8.2693
Å
α angle
110.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2GePd
Pr
4.00 · 50.0%
Ge
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.7772
eV/atom
Corrected total energy
-44.9735
eV
Raw total energy
-44.9735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
5.4320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

PrGePd Pr4Ge3 PrPd

Computed at

2022-04-14 11:55:11.052626

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: agm003623716).

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 agm003623716
data_agm003623716
_cell_length_a     4.44282
_cell_length_b     6.06223
_cell_length_c     8.26934
_cell_angle_alpha  110.59844
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.48247
_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 0.75000 0.22336 0.41768 1.00000
  Pr2 Pr 0.25000 0.77664 0.58232 1.00000
  Pr3 Pr 0.25000 0.77516 0.06129 1.00000
  Pr4 Pr 0.75000 0.22484 0.93871 1.00000
  Ge1 Ge 0.75000 0.67129 0.29465 1.00000
  Ge2 Ge 0.25000 0.32871 0.70535 1.00000
  Pd1 Pd 0.25000 0.36244 0.21232 1.00000
  Pd2 Pd 0.75000 0.63756 0.78768 1.00000
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