Navigation

HEAS Data Platform · Materials Science Database

Pa5Ge5Pd2

Alexandria ALEX

Alex-ID: agm003373300 · Space group: C2/m (#12)

Basic Information

Formula
Pa5Ge5Pd2
Alex-ID
agm003373300
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.36
ų
Cell a
4.0608
Å
Cell b
7.1878
Å
Cell c
10.9174
Å
α angle
118.79
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Ge5Pd2
Pa
5.00 · 41.7%
Ge
5.00 · 41.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1865
eV/atom
Formation energy
-0.4103
eV/atom
Corrected total energy
-85.8891
eV
Raw total energy
-85.8891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.1300
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

A2B5C5_20_spg12

Decomposition

PaGe2 PaGePd Pa5Ge4

Computed at

2022-02-08 18:06:14.666218

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: agm003373300).

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 agm003373300
data_agm003373300
_cell_length_a     4.06082
_cell_length_b     7.18775
_cell_length_c     10.91735
_cell_angle_alpha  118.79233
_cell_angle_beta   90.00000
_cell_angle_gamma  106.40839
_cell_volume       264.35718
_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
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.65986 0.31972 0.02251 1.00000
  Pa3 Pa 0.66014 0.32029 0.27378 1.00000
  Pa4 Pa 0.33986 0.67971 0.72622 1.00000
  Pa5 Pa 0.34014 0.68028 0.97749 1.00000
  Ge1 Ge 0.12593 0.25186 0.44442 1.00000
  Ge2 Ge 0.69482 0.38965 0.77409 1.00000
  Ge3 Ge 0.30518 0.61035 0.22591 1.00000
  Ge4 Ge 0.87407 0.74814 0.55558 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.06412 0.12825 0.79034 1.00000
  Pd2 Pd 0.93588 0.87175 0.20966 1.00000
Get direct link