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GeNF

Alexandria ALEX

Alex-ID: agm005687008 · Space group: R-3m (#166)

Basic Information

Formula
GeNF
Alex-ID
agm005687008
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
87.55
ų
Cell a
3.0917
Å
Cell b
3.0917
Å
Cell c
10.7201
Å
α angle
90.07
°
β angle
98.09
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeNF
Ge
2.00 · 33.3%
N
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-1.2153
eV/atom
Corrected total energy
-35.2724
eV
Raw total energy
-35.2724
eV

Electronic Structure

Indirect band gap
2.8134
eV
Direct band gap
3.3188
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8523_spg12

Decomposition

Ge5F12 Ge3N4 N2

Computed at

2023-06-19 11:34:09.079511

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: agm005687008).

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 agm005687008
data_agm005687008
_cell_length_a     3.09173
_cell_length_b     3.09171
_cell_length_c     10.72011
_cell_angle_alpha  90.07408
_cell_angle_beta   98.08770
_cell_angle_gamma  120.00777
_cell_volume       87.54519
_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 0.03569 0.76602 0.79417 1.00000
  Ge2 Ge 0.96431 0.23398 0.20583 1.00000
  N1 N 0.73676 0.11679 0.84684 1.00000
  N2 N 0.26324 0.88321 0.15316 1.00000
  F1 F 0.07165 0.28814 0.36986 1.00000
  F2 F 0.92835 0.71186 0.63014 1.00000
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