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HEAS Data Platform · Materials Science Database

Ni5GeO6

Alexandria ALEX

Alex-ID: agm003674956 · Space group: C2/m (#12)

Basic Information

Formula
Ni5GeO6
Alex-ID
agm003674956
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.26
ų
Cell a
5.0389
Å
Cell b
5.2410
Å
Cell c
5.3753
Å
α angle
60.82
°
β angle
80.91
°
γ angle
71.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5GeO6
Ni
5.00 · 41.7%
Ge
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3963
eV/atom
Formation energy
-0.7685
eV/atom
Corrected total energy
-72.5076
eV
Raw total energy
-57.4739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0582
eV
DOS at Fermi level
2.2808
Total magnetisation
8.0237
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

Ni10Ge3O16 Ni NiO

Computed at

2022-04-10 00:58:44.706826

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: agm003674956).

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 agm003674956
data_agm003674956
_cell_length_a     5.03890
_cell_length_b     5.24095
_cell_length_c     5.37531
_cell_angle_alpha  60.82342
_cell_angle_beta   80.91254
_cell_angle_gamma  71.09611
_cell_volume       117.25841
_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 0.16568 0.66863 1.00000
  Ni2 Ni 1.00000 0.33352 0.33296 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.66648 0.66704 1.00000
  Ni5 Ni 0.50000 0.83432 0.33137 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  O1 O 0.75213 0.09162 0.29068 1.00000
  O2 O 0.24787 0.61770 0.29068 1.00000
  O3 O 0.24700 0.20975 1.00000 1.00000
  O4 O 0.75300 0.79025 0.00000 1.00000
  O5 O 0.75213 0.38230 0.70932 1.00000
  O6 O 0.24787 0.90838 0.70932 1.00000
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