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Ni4Ge

Alexandria ALEX

Alex-ID: agm006181720 · Space group: Pm-3m (#221)

Basic Information

Formula
Ni4Ge
Alex-ID
agm006181720
Elements
2
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
78.01
ų
Cell a
4.2729
Å
Cell b
4.2729
Å
Cell c
4.2729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Ge
Ni
4.00 · 80.0%
Ge
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0819
eV/atom
Formation energy
0.8520
eV/atom
Corrected total energy
-23.4927
eV
Raw total energy
-23.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6099
Total magnetisation
0.8332
μB

Additional Information

Prototype ID

AB4_91_spg221

Decomposition

Ni3Ge Ni

Computed at

2023-09-26 16:19:29

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: agm006181720).

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 agm006181720
data_agm006181720
_cell_length_a     4.27285
_cell_length_b     4.27285
_cell_length_c     4.27285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       78.01058
_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 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
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