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GePPd4

Alexandria ALEX

Alex-ID: agm003733397 · Space group: I4_1/amd (#141)

Basic Information

Formula
GePPd4
Alex-ID
agm003733397
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
195.34
ų
Cell a
5.7147
Å
Cell b
5.7107
Å
Cell c
7.2308
Å
α angle
113.46
°
β angle
113.48
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GePPd4
Ge
2.00 · 16.7%
P
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.4284
eV/atom
Corrected total energy
-66.7379
eV
Raw total energy
-66.7379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.8187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1485_spg70

Decomposition

P3Pd7 Ge2PPd6 P2Pd

Computed at

2022-04-22 00:48:07.587121

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: agm003733397).

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 agm003733397
data_agm003733397
_cell_length_a     5.71473
_cell_length_b     5.71069
_cell_length_c     7.23081
_cell_angle_alpha  113.46377
_cell_angle_beta   113.48107
_cell_angle_gamma  89.52391
_cell_volume       195.34482
_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
  Ge1 Ge 0.37503 0.62503 0.25005 1.00000
  Ge2 Ge 0.62497 0.37497 0.74995 1.00000
  P1 P 0.12503 0.87503 0.75006 1.00000
  P2 P 0.87497 0.12497 0.24994 1.00000
  Pd1 Pd 0.00044 0.24289 0.00132 1.00000
  Pd2 Pd 0.50088 0.75843 0.00132 1.00000
  Pd3 Pd 0.24147 0.49902 0.49859 1.00000
  Pd4 Pd 0.75853 0.50098 0.50141 1.00000
  Pd5 Pd 0.24288 0.00042 0.50141 1.00000
  Pd6 Pd 0.49912 0.24157 0.99868 1.00000
  Pd7 Pd 0.75712 0.99958 0.49859 1.00000
  Pd8 Pd 0.99956 0.75711 0.99868 1.00000
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