Navigation

HEAS Data Platform · Materials Science Database

Ag3GeF9

Alexandria ALEX

Alex-ID: agm005994352 · Space group: C2/c (#15)

Basic Information

Formula
Ag3GeF9
Alex-ID
agm005994352
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
415.51
ų
Cell a
6.3034
Å
Cell b
7.3334
Å
Cell c
11.5753
Å
α angle
105.82
°
β angle
74.20
°
γ angle
64.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3GeF9
Ag
6.00 · 23.1%
Ge
2.00 · 7.7%
F
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.9238
eV/atom
Corrected total energy
-101.9307
eV
Raw total energy
-101.9307
eV

Electronic Structure

Indirect band gap
0.0010
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.4099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_291_spg15

Decomposition

AgGeF6 AgF2 Ag2GeF6

Computed at

2023-08-11 11:21:15.930716

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: agm005994352).

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 agm005994352
data_agm005994352
_cell_length_a     6.30339
_cell_length_b     7.33344
_cell_length_c     11.57533
_cell_angle_alpha  105.82257
_cell_angle_beta   74.20021
_cell_angle_gamma  64.54704
_cell_volume       415.50548
_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 0.99783 0.57772 0.68021 1.00000
  Ag2 Ag 0.74424 0.07772 0.18021 1.00000
  Ag3 Ag 0.26094 0.92347 0.80873 1.00000
  Ag4 Ag 0.00685 0.42347 0.30873 1.00000
  Ag5 Ag 0.72013 0.25050 0.74441 1.00000
  Ag6 Ag 0.28495 0.75050 0.24441 1.00000
  Ge1 Ge 0.00231 0.50060 0.99445 1.00000
  Ge2 Ge 0.50264 0.00060 0.49445 1.00000
  F1 F 0.48419 0.09752 0.36418 1.00000
  F2 F 0.05411 0.59752 0.86418 1.00000
  F3 F 0.34871 0.27993 0.91129 1.00000
  F4 F 0.46008 0.77993 0.41129 1.00000
  F5 F 0.14136 0.19602 0.59895 1.00000
  F6 F 0.06368 0.69602 0.09895 1.00000
  F7 F 0.65589 0.72127 0.07758 1.00000
  F8 F 0.54525 0.22127 0.57758 1.00000
  F9 F 0.86391 0.80513 0.38992 1.00000
  F10 F 0.94103 0.30513 0.88992 1.00000
  F11 F 0.52093 0.90392 0.62484 1.00000
  F12 F 0.95031 0.40392 0.12484 1.00000
  F13 F 0.44025 0.40440 0.21650 1.00000
  F14 F 0.93886 0.90440 0.71650 1.00000
  F15 F 0.56473 0.59658 0.77229 1.00000
  F16 F 0.06640 0.09658 0.27229 1.00000
  F17 F 0.00286 0.00043 0.99449 1.00000
  F18 F 0.00222 0.50043 0.49449 1.00000
Get direct link