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AgGeI3

Alexandria ALEX

Alex-ID: agm005803662 · Space group: C2/m (#12)

Basic Information

Formula
AgGeI3
Alex-ID
agm005803662
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.04
ų
Cell a
4.4917
Å
Cell b
9.9250
Å
Cell c
8.7002
Å
α angle
101.33
°
β angle
90.00
°
γ angle
103.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgGeI3
Ag
2.00 · 20.0%
Ge
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.2546
eV/atom
Corrected total energy
-26.7840
eV
Raw total energy
-26.7840
eV

Electronic Structure

Indirect band gap
1.8687
eV
Direct band gap
1.9497
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5925_spg8

Decomposition

GeI2 AgI

Computed at

2023-07-04 00:47:19.798043

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: agm005803662).

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 agm005803662
data_agm005803662
_cell_length_a     4.49171
_cell_length_b     9.92500
_cell_length_c     8.70023
_cell_angle_alpha  101.32786
_cell_angle_beta   90.00000
_cell_angle_gamma  103.07831
_cell_volume       370.03640
_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 0.57754 0.15509 0.31971 1.00000
  Ag2 Ag 0.42244 0.84489 0.68028 1.00000
  Ge1 Ge 0.83705 0.67411 0.17161 1.00000
  Ge2 Ge 0.16294 0.32587 0.82838 1.00000
  I1 I 0.98958 0.97917 0.24108 1.00000
  I2 I 0.01041 0.02081 0.75891 1.00000
  I3 I 0.33177 0.66354 0.92135 1.00000
  I4 I 0.66822 0.33644 0.07864 1.00000
  I5 I 0.32315 0.64629 0.39584 1.00000
  I6 I 0.67684 0.35368 0.60415 1.00000
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