Navigation

HEAS Data Platform · Materials Science Database

AgGeF6

Alexandria ALEX

Alex-ID: agm005730596 · Space group: C2/m (#12)

Basic Information

Formula
AgGeF6
Alex-ID
agm005730596
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.29
ų
Cell a
5.9987
Å
Cell b
5.0030
Å
Cell c
5.0030
Å
α angle
79.79
°
β angle
110.71
°
γ angle
69.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgGeF6
Ag
1.00 · 12.5%
Ge
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-2.1733
eV/atom
Corrected total energy
-33.3785
eV
Raw total energy
-33.3785
eV

Electronic Structure

Indirect band gap
0.4131
eV
Direct band gap
0.5317
eV
DOS at Fermi level
0.4666
Total magnetisation
1.0573
μB

Additional Information

Prototype ID

ABC6_716_spg12

Decomposition

AgGeF6

Computed at

2023-07-24 20:47:55.812253

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: agm005730596).

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 agm005730596
data_agm005730596
_cell_length_a     5.99869
_cell_length_b     5.00301
_cell_length_c     5.00301
_cell_angle_alpha  79.79112
_cell_angle_beta   110.70565
_cell_angle_gamma  69.29437
_cell_volume       123.29125
_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
  Ag1 Ag 0.50000 0.02094 0.02094 1.00000
  Ge1 Ge 0.00000 0.02070 0.02070 1.00000
  F1 F 0.92232 0.77196 0.26943 1.00000
  F2 F 0.07768 0.26943 0.77197 1.00000
  F3 F 0.26115 0.02518 0.34180 1.00000
  F4 F 0.26132 0.69958 0.01641 1.00000
  F5 F 0.73868 0.01641 0.69958 1.00000
  F6 F 0.73885 0.34180 0.02518 1.00000
Get direct link