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NiGePd2

Alexandria ALEX

Alex-ID: agm002168201 · Space group: Fmmm (#69)

Basic Information

Formula
NiGePd2
Alex-ID
agm002168201
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
112.79
ų
Cell a
5.3512
Å
Cell b
5.3512
Å
Cell c
5.3930
Å
α angle
117.94
°
β angle
117.94
°
γ angle
93.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiGePd2
Ni
2.00 · 25.0%
Ge
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.3464
eV/atom
Corrected total energy
-44.3447
eV
Raw total energy
-44.3447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0662
eV
DOS at Fermi level
0.8364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_369_spg69

Decomposition

GePd2 Ni

Computed at

2018-05-30 05:30:40

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: agm002168201).

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 agm002168201
data_agm002168201
_cell_length_a     5.35122
_cell_length_b     5.35122
_cell_length_c     5.39299
_cell_angle_alpha  117.93981
_cell_angle_beta   117.93981
_cell_angle_gamma  93.18901
_cell_volume       112.78927
_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 0.20227 0.79773 0.00000 1.00000
  Ni2 Ni 0.79773 0.20227 1.00000 1.00000
  Ge1 Ge 0.77065 0.77065 0.54129 1.00000
  Ge2 Ge 0.22935 0.22935 0.45871 1.00000
  Pd1 Pd 0.69589 0.69589 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Pd3 Pd 0.30411 0.30411 1.00000 1.00000
  Pd4 Pd 0.25000 0.75000 0.50000 1.00000
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