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KAg2GeF8

Alexandria ALEX

Alex-ID: agm004890891 · Space group: P-1 (#2)

Basic Information

Formula
KAg2GeF8
Alex-ID
agm004890891
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.89
ų
Cell a
4.9487
Å
Cell b
5.4300
Å
Cell c
7.4535
Å
α angle
82.37
°
β angle
85.48
°
γ angle
88.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAg2GeF8
K
1.00 · 8.3%
Ag
2.00 · 16.7%
Ge
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-2.2666
eV/atom
Corrected total energy
-49.9855
eV
Raw total energy
-49.9855
eV

Electronic Structure

Indirect band gap
0.3142
eV
Direct band gap
0.3737
eV
DOS at Fermi level
0.8258
Total magnetisation
1.0623
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

KAgGeF6 AgF2

Computed at

2023-01-08 19:32:40.368223

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: agm004890891).

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 agm004890891
data_agm004890891
_cell_length_a     4.94868
_cell_length_b     5.43003
_cell_length_c     7.45352
_cell_angle_alpha  82.36949
_cell_angle_beta   85.47699
_cell_angle_gamma  88.90030
_cell_volume       197.88731
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.43275 0.47286 0.74278 1.00000
  Ag2 Ag 0.56725 0.52714 0.25722 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  F1 F 0.13382 0.79403 0.18732 1.00000
  F2 F 0.71228 0.78365 0.00637 1.00000
  F3 F 0.81675 0.17128 0.16832 1.00000
  F4 F 0.86618 0.20597 0.81268 1.00000
  F5 F 0.28772 0.21635 0.99363 1.00000
  F6 F 0.18325 0.82872 0.83168 1.00000
  F7 F 0.56352 0.72788 0.50455 1.00000
  F8 F 0.43648 0.27212 0.49545 1.00000
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