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Ni4Ge8Pd3

Alexandria ALEX

Alex-ID: agm008317954 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ni4Ge8Pd3
Alex-ID
agm008317954
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
234.64
ų
Cell a
3.8749
Å
Cell b
3.8749
Å
Cell c
15.6274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Ge8Pd3
Ni
4.00 · 26.7%
Ge
8.00 · 53.3%
Pd
3.00 · 20.0%

Energy & Stability

Energy above hull
0.2818
eV/atom
Formation energy
-0.0664
eV/atom
Corrected total energy
-76.6487
eV
Raw total energy
-76.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

NiGe GePd Ge

Computed at

2024-06-24 11:39:45.880194

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: agm008317954).

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 agm008317954
data_agm008317954
_cell_length_a     3.87490
_cell_length_b     3.87490
_cell_length_c     15.62740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.64282
_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
  Ni1 Ni 0.00000 0.50000 0.85152 1.00000
  Ni2 Ni 0.00000 0.50000 0.36243 1.00000
  Ni3 Ni 0.50000 0.00000 0.63757 1.00000
  Ni4 Ni 0.50000 0.00000 0.14848 1.00000
  Ge1 Ge 0.00000 0.50000 0.59450 1.00000
  Ge2 Ge 0.00000 0.50000 0.10594 1.00000
  Ge3 Ge 0.50000 0.00000 0.89406 1.00000
  Ge4 Ge 0.50000 0.00000 0.40550 1.00000
  Ge5 Ge 0.00000 0.00000 0.74050 1.00000
  Ge6 Ge 0.00000 0.00000 0.25950 1.00000
  Ge7 Ge 0.50000 0.50000 0.74602 1.00000
  Ge8 Ge 0.50000 0.50000 0.25398 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
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