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Ni4Ge

Alexandria ALEX

Alex-ID: agm005407209 · Space group: R-3m (#166)

Basic Information

Formula
Ni4Ge
Alex-ID
agm005407209
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
59.34
ų
Cell a
10.0022
Å
Cell b
10.0022
Å
Cell c
10.0022
Å
α angle
15.12
°
β angle
15.12
°
γ angle
15.12
°

Composition

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

Energy & Stability

Energy above hull
0.2988
eV/atom
Formation energy
0.0689
eV/atom
Corrected total energy
-27.4085
eV
Raw total energy
-27.4085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.0553
Total magnetisation
1.7893
μB

Additional Information

Prototype ID

AB4_321_spg166

Decomposition

Ni3Ge Ni

Computed at

2023-03-17 19:03:21.992637

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: agm005407209).

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 agm005407209
data_agm005407209
_cell_length_a     10.00225
_cell_length_b     10.00225
_cell_length_c     10.00225
_cell_angle_alpha  15.12400
_cell_angle_beta   15.12400
_cell_angle_gamma  15.12400
_cell_volume       59.33561
_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 0.39996 0.39996 0.39996 1.00000
  Ni2 Ni 0.80042 0.80042 0.80042 1.00000
  Ni3 Ni 0.19958 0.19958 0.19958 1.00000
  Ni4 Ni 0.60004 0.60004 0.60004 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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