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AgGeI6

Alexandria ALEX

Alex-ID: agm003762086 · Space group: P-1 (#2)

Basic Information

Formula
AgGeI6
Alex-ID
agm003762086
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
314.56
ų
Cell a
7.9390
Å
Cell b
8.3166
Å
Cell c
8.6876
Å
α angle
45.57
°
β angle
54.97
°
γ angle
52.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgGeI6
Ag
1.00 · 12.5%
Ge
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
-0.0365
eV/atom
Corrected total energy
-17.0612
eV
Raw total energy
-17.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_325_spg2

Decomposition

GeI4 I AgI

Computed at

2022-04-20 02:29:10.269997

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: agm003762086).

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 agm003762086
data_agm003762086
_cell_length_a     7.93905
_cell_length_b     8.31665
_cell_length_c     8.68760
_cell_angle_alpha  45.56974
_cell_angle_beta   54.96645
_cell_angle_gamma  52.78915
_cell_volume       314.56269
_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 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  I1 I 0.09820 0.42436 0.71221 1.00000
  I2 I 0.77549 0.06999 0.76415 1.00000
  I3 I 0.54207 0.23302 0.23721 1.00000
  I4 I 0.22451 0.93001 0.23585 1.00000
  I5 I 0.90180 0.57564 0.28779 1.00000
  I6 I 0.45793 0.76698 0.76279 1.00000
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