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GeN3F7

Alexandria ALEX

Alex-ID: agm005290751 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
GeN3F7
Alex-ID
agm005290751
Elements
3
Sites
22
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
426.64
ų
Cell a
9.7425
Å
Cell b
9.7425
Å
Cell c
4.4949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeN3F7
Ge
2.00 · 9.1%
N
6.00 · 27.3%
F
14.00 · 63.6%

Energy & Stability

Energy above hull
1.2309
eV/atom
Formation energy
-0.3326
eV/atom
Corrected total energy
-84.1538
eV
Raw total energy
-84.1538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3014
Total magnetisation
8.9635
μB

Additional Information

Prototype ID

AB3C7_413_spg127

Decomposition

NF3 GeF4 N2

Computed at

2023-05-09 03:12:40.940357

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: agm005290751).

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 agm005290751
data_agm005290751
_cell_length_a     9.74246
_cell_length_b     9.74246
_cell_length_c     4.49490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.63577
_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
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
  N3 N 0.74297 0.24297 0.50000 1.00000
  N4 N 0.25703 0.75703 0.50000 1.00000
  N5 N 0.24297 0.25703 0.50000 1.00000
  N6 N 0.75703 0.74297 0.50000 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.00000 0.00000 0.50000 1.00000
  F3 F 0.86509 0.36509 0.00000 1.00000
  F4 F 0.13491 0.63491 0.00000 1.00000
  F5 F 0.36509 0.13491 0.00000 1.00000
  F6 F 0.63491 0.86509 0.00000 1.00000
  F7 F 0.67920 0.17920 0.73779 1.00000
  F8 F 0.32080 0.82080 0.73779 1.00000
  F9 F 0.17920 0.32080 0.73779 1.00000
  F10 F 0.82080 0.67920 0.73779 1.00000
  F11 F 0.32080 0.82080 0.26221 1.00000
  F12 F 0.67920 0.17920 0.26221 1.00000
  F13 F 0.82080 0.67920 0.26221 1.00000
  F14 F 0.17920 0.32080 0.26221 1.00000
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