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Zr2Ni6Ge

Alexandria ALEX

Alex-ID: agm012417954 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Ni6Ge
Alex-ID
agm012417954
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.09
ų
Cell a
5.0427
Å
Cell b
5.0427
Å
Cell c
5.5157
Å
α angle
84.22
°
β angle
84.22
°
γ angle
62.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ni6Ge
Zr
2.00 · 22.2%
Ni
6.00 · 66.7%
Ge
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.4402
eV/atom
Corrected total energy
-60.3787
eV
Raw total energy
-60.3787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
5.8618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_311_spg12

Decomposition

Zr6Ni16Ge7 Zr2Ni7 ZrNi3

Computed at

2024-06-24 11:40:23.617074

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: agm012417954).

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 agm012417954
data_agm012417954
_cell_length_a     5.04275
_cell_length_b     5.04275
_cell_length_c     5.51569
_cell_angle_alpha  84.22326
_cell_angle_beta   84.22326
_cell_angle_gamma  62.09306
_cell_volume       123.09067
_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
  Zr1 Zr 0.34045 0.34045 0.34143 1.00000
  Zr2 Zr 0.65955 0.65955 0.65857 1.00000
  Ni1 Ni 0.63118 0.16159 0.84187 1.00000
  Ni2 Ni 0.15858 0.15858 0.80584 1.00000
  Ni3 Ni 0.16159 0.63118 0.84187 1.00000
  Ni4 Ni 0.36882 0.83841 0.15813 1.00000
  Ni5 Ni 0.84142 0.84142 0.19416 1.00000
  Ni6 Ni 0.83841 0.36882 0.15813 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
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