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CsAg2GeF8

Alexandria ALEX

Alex-ID: agm004890889 · Space group: P-1 (#2)

Basic Information

Formula
CsAg2GeF8
Alex-ID
agm004890889
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.79
ų
Cell a
5.2285
Å
Cell b
5.4125
Å
Cell c
7.9787
Å
α angle
88.16
°
β angle
77.52
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg2GeF8
Cs
1.00 · 8.3%
Ag
2.00 · 16.7%
Ge
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-2.2515
eV/atom
Corrected total energy
-49.5589
eV
Raw total energy
-49.5589
eV

Electronic Structure

Indirect band gap
0.4347
eV
Direct band gap
0.5200
eV
DOS at Fermi level
0.3561
Total magnetisation
0.9624
μB

Additional Information

Prototype ID

ABC2D8_523_spg2

Decomposition

CsAgGeF6 AgF2

Computed at

2022-12-20 06:37:30.816068

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: agm004890889).

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 agm004890889
data_agm004890889
_cell_length_a     5.22852
_cell_length_b     5.41247
_cell_length_c     7.97871
_cell_angle_alpha  88.15812
_cell_angle_beta   77.51853
_cell_angle_gamma  102.16460
_cell_volume       214.78992
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.37499 0.51125 0.73097 1.00000
  Ag2 Ag 0.62501 0.48875 0.26903 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  F1 F 0.09808 0.81204 0.15697 1.00000
  F2 F 0.69273 0.74712 0.02004 1.00000
  F3 F 0.82416 0.15848 0.17750 1.00000
  F4 F 0.90192 0.18796 0.84303 1.00000
  F5 F 0.30727 0.25288 0.97996 1.00000
  F6 F 0.17584 0.84152 0.82250 1.00000
  F7 F 0.41336 0.69428 0.47002 1.00000
  F8 F 0.58664 0.30572 0.52998 1.00000
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