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GeC2(NF)6

Alexandria ALEX

Alex-ID: agm005277205 · Space group: Cm (#8)

Basic Information

Formula
GeC2(NF)6
Alex-ID
agm005277205
Elements
4
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
270.24
ų
Cell a
7.1011
Å
Cell b
7.1011
Å
Cell c
7.3633
Å
α angle
68.19
°
β angle
68.19
°
γ angle
53.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeC2(NF)6
Ge
1.00 · 6.7%
C
2.00 · 13.3%
N
6.00 · 40.0%
F
6.00 · 40.0%

Energy & Stability

Energy above hull
1.0766
eV/atom
Formation energy
-0.1925
eV/atom
Corrected total energy
-82.1909
eV
Raw total energy
-82.1909
eV

Electronic Structure

Indirect band gap
1.1353
eV
Direct band gap
1.1686
eV
DOS at Fermi level
-0.0174
Total magnetisation
3.9803
μB

Additional Information

Prototype ID

AB2C6D6_51_spg8

Decomposition

CF4 GeF4 N2 C

Computed at

2023-05-06 23:19:12.504134

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: agm005277205).

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 agm005277205
data_agm005277205
_cell_length_a     7.10108
_cell_length_b     7.10108
_cell_length_c     7.36331
_cell_angle_alpha  68.18957
_cell_angle_beta   68.18957
_cell_angle_gamma  53.14164
_cell_volume       270.23652
_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 0.62410 0.62410 0.64114 1.00000
  C1 C 0.40129 0.40129 0.35326 1.00000
  C2 C 0.82358 0.82358 0.00920 1.00000
  N1 N 0.19976 0.59870 0.30148 1.00000
  N2 N 0.59870 0.19976 0.30148 1.00000
  N3 N 0.93249 0.93249 0.89413 1.00000
  N4 N 0.98048 0.57564 0.06226 1.00000
  N5 N 0.57564 0.98048 0.06226 1.00000
  N6 N 0.40914 0.40914 0.52920 1.00000
  F1 F 0.51088 0.51088 0.87190 1.00000
  F2 F 0.75127 0.75127 0.67079 1.00000
  F3 F 0.84479 0.40243 0.50809 1.00000
  F4 F 0.40243 0.84479 0.50809 1.00000
  F5 F 0.88690 0.45656 0.04911 1.00000
  F6 F 0.45656 0.88690 0.04911 1.00000
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