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Ni3Ge4

Alexandria ALEX

Alex-ID: agm010169596 · Space group: R-3m (#166)

Basic Information

Formula
Ni3Ge4
Alex-ID
agm010169596
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.98
ų
Cell a
8.6190
Å
Cell b
8.6190
Å
Cell c
8.6190
Å
α angle
25.44
°
β angle
25.44
°
γ angle
25.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Ge4
Ni
3.00 · 42.9%
Ge
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-37.3495
eV
Raw total energy
-37.3495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1274
eV
DOS at Fermi level
3.3911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_10_spg166

Decomposition

NiGe Ge

Computed at

2024-05-10 05:58:43.900987

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: agm010169596).

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 agm010169596
data_agm010169596
_cell_length_a     8.61904
_cell_length_b     8.61904
_cell_length_c     8.61904
_cell_angle_alpha  25.43680
_cell_angle_beta   25.43680
_cell_angle_gamma  25.43680
_cell_volume       103.97650
_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 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.59759 0.59759 0.59759 1.00000
  Ni3 Ni 0.40241 0.40241 0.40241 1.00000
  Ge1 Ge 0.69851 0.69851 0.69851 1.00000
  Ge2 Ge 0.87988 0.87988 0.87988 1.00000
  Ge3 Ge 0.30149 0.30149 0.30149 1.00000
  Ge4 Ge 0.12012 0.12012 0.12012 1.00000
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