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PrGe(H4Pd)2

Alexandria ALEX

Alex-ID: agm007453098 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PrGe(H4Pd)2
Alex-ID
agm007453098
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.42
ų
Cell a
6.7462
Å
Cell b
6.7462
Å
Cell c
6.2125
Å
α angle
45.98
°
β angle
134.02
°
γ angle
144.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGe(H4Pd)2
Pr
1.00 · 8.3%
Ge
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2293
eV/atom
Formation energy
-0.1370
eV/atom
Corrected total energy
-47.3483
eV
Raw total energy
-47.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_45_spg166

Decomposition

GeH8 PrH4Pd GePd2

Computed at

2025-06-13 15:02:18

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: agm007453098).

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 agm007453098
data_agm007453098
_cell_length_a     6.74615
_cell_length_b     6.74615
_cell_length_c     6.21249
_cell_angle_alpha  45.98418
_cell_angle_beta   134.01582
_cell_angle_gamma  144.02251
_cell_volume       113.41749
_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 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00170 0.99830 0.32575 1.00000
  H2 H 0.26274 0.73726 0.37243 1.00000
  H3 H 0.99830 0.00170 0.67425 1.00000
  H4 H 0.73726 0.26274 0.62757 1.00000
  H5 H 0.50200 0.02963 0.04293 1.00000
  H6 H 0.49800 0.97037 0.95707 1.00000
  H7 H 0.97037 0.49800 0.04293 1.00000
  H8 H 0.02963 0.50200 0.95707 1.00000
  Pd1 Pd 0.66602 0.33398 0.25969 1.00000
  Pd2 Pd 0.33398 0.66602 0.74031 1.00000
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