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K2Ge2Pd5

Alexandria ALEX

Alex-ID: agm009856839 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
K2Ge2Pd5
Alex-ID
agm009856839
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
405.28
ų
Cell a
8.9401
Å
Cell b
8.9401
Å
Cell c
7.0186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ge2Pd5
K
4.00 · 22.2%
Ge
4.00 · 22.2%
Pd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-0.2144
eV/atom
Corrected total energy
-78.6663
eV
Raw total energy
-78.6663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.6714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1014_spg15

Decomposition

Ge8Pd21 GePd2 K

Computed at

2024-03-27 08:28:59

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: agm009856839).

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 agm009856839
data_agm009856839
_cell_length_a     8.94009
_cell_length_b     8.94009
_cell_length_c     7.01857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.74133
_cell_volume       405.27669
_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
  K1 K 0.71037 0.28963 0.00000 1.00000
  K2 K 0.21037 0.78963 0.50000 1.00000
  K3 K 0.28963 0.71037 0.00000 1.00000
  K4 K 0.78963 0.21037 0.50000 1.00000
  Ge1 Ge 0.34648 0.34648 0.34614 1.00000
  Ge2 Ge 0.65352 0.65352 0.65386 1.00000
  Ge3 Ge 0.15352 0.15352 0.84614 1.00000
  Ge4 Ge 0.84648 0.84648 0.15386 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.23356 0.05628 0.14450 1.00000
  Pd4 Pd 0.94372 0.76644 0.85550 1.00000
  Pd5 Pd 0.44372 0.26644 0.64450 1.00000
  Pd6 Pd 0.73356 0.55628 0.35550 1.00000
  Pd7 Pd 0.76644 0.94372 0.85550 1.00000
  Pd8 Pd 0.05628 0.23356 0.14450 1.00000
  Pd9 Pd 0.55628 0.73356 0.35550 1.00000
  Pd10 Pd 0.26644 0.44372 0.64450 1.00000
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