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NiGeF6

Alexandria ALEX

Alex-ID: agm082891069 · Space group: P4_2nm (#102)

Basic Information

Formula
NiGeF6
Alex-ID
agm082891069
Elements
3
Sites
16
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
196.69
ų
Cell a
4.7502
Å
Cell b
4.7502
Å
Cell c
8.7169
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiGeF6
Ni
2.00 · 12.5%
Ge
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-2.5209
eV/atom
Corrected total energy
-78.1838
eV
Raw total energy
-73.8558
eV

Electronic Structure

Indirect band gap
4.9808
eV
Direct band gap
5.0104
eV
DOS at Fermi level
0.0000
Total magnetisation
3.8900
μB

Additional Information

Prototype ID

ABC6_64_spg102

Decomposition

NiGeF6

Computed at

2025-02-23 20:51:58

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: agm082891069).

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 agm082891069
data_agm082891069
_cell_length_a     4.75020
_cell_length_b     4.75020
_cell_length_c     8.71690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.69115
_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 0.61615 1.00000
  Ni2 Ni 0.00000 0.00000 0.11615 1.00000
  Ge1 Ge 0.50000 0.50000 0.26880 1.00000
  Ge2 Ge 0.00000 0.00000 0.76880 1.00000
  F1 F 0.81846 0.18154 0.92745 1.00000
  F2 F 0.31846 0.31846 0.42745 1.00000
  F3 F 0.18154 0.81846 0.92745 1.00000
  F4 F 0.68154 0.68154 0.42745 1.00000
  F5 F 0.69553 0.69553 0.12388 1.00000
  F6 F 0.80447 0.19553 0.62388 1.00000
  F7 F 0.30447 0.30447 0.12388 1.00000
  F8 F 0.19553 0.80447 0.62388 1.00000
  F9 F 0.77362 0.22638 0.26837 1.00000
  F10 F 0.27362 0.27362 0.76837 1.00000
  F11 F 0.22638 0.77362 0.26837 1.00000
  F12 F 0.72638 0.72638 0.76837 1.00000
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