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K3Ge4Pd7

Alexandria ALEX

Alex-ID: agm005693863 · Space group: C2/m (#12)

Basic Information

Formula
K3Ge4Pd7
Alex-ID
agm005693863
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.45
ų
Cell a
4.2190
Å
Cell b
8.6686
Å
Cell c
8.7752
Å
α angle
82.95
°
β angle
76.09
°
γ angle
75.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ge4Pd7
K
3.00 · 21.4%
Ge
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-0.3048
eV/atom
Corrected total energy
-62.3935
eV
Raw total energy
-62.3935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_33_spg12

Decomposition

KGe2Pd3 GePd2 K

Computed at

2023-06-29 16:44:30.372594

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: agm005693863).

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 agm005693863
data_agm005693863
_cell_length_a     4.21903
_cell_length_b     8.66862
_cell_length_c     8.77516
_cell_angle_alpha  82.94806
_cell_angle_beta   76.09008
_cell_angle_gamma  75.91562
_cell_volume       301.45401
_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 0.28040 0.21486 0.22434 1.00000
  K2 K 0.71960 0.78514 0.77566 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.63987 0.53195 0.18832 1.00000
  Ge2 Ge 0.36013 0.46805 0.81168 1.00000
  Ge3 Ge 0.89960 0.89864 0.30216 1.00000
  Ge4 Ge 0.10040 0.10136 0.69784 1.00000
  Pd1 Pd 0.31395 0.90345 0.46866 1.00000
  Pd2 Pd 0.49004 0.17660 0.84333 1.00000
  Pd3 Pd 0.83587 0.38017 0.94808 1.00000
  Pd4 Pd 0.68605 0.09655 0.53134 1.00000
  Pd5 Pd 0.16413 0.61983 0.05192 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50996 0.82340 0.15667 1.00000
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