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Al3GeI12

Alexandria ALEX

Alex-ID: agm045459898 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Al3GeI12
Alex-ID
agm045459898
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
2,028.89
ų
Cell a
16.0181
Å
Cell b
16.0181
Å
Cell c
16.0181
Å
α angle
47.28
°
β angle
47.28
°
γ angle
47.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3GeI12
Al
6.00 · 18.8%
Ge
2.00 · 6.3%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.5224
eV/atom
Corrected total energy
-85.6267
eV
Raw total energy
-85.6267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
58.0958
Total magnetisation
1.0229
μB

Additional Information

Prototype ID

AB3C12_70_spg161

Decomposition

GeI4 Al2GeI8 AlI3

Computed at

2024-12-16 14:37:57

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: agm045459898).

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 agm045459898
data_agm045459898
_cell_length_a     16.01809
_cell_length_b     16.01809
_cell_length_c     16.01809
_cell_angle_alpha  47.27780
_cell_angle_beta   47.27780
_cell_angle_gamma  47.27780
_cell_volume       2028.88872
_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
  Al1 Al 0.30384 0.99446 0.71145 1.00000
  Al2 Al 0.49446 0.80384 0.21145 1.00000
  Al3 Al 0.21145 0.49446 0.80384 1.00000
  Al4 Al 0.99446 0.71145 0.30384 1.00000
  Al5 Al 0.71145 0.30384 0.99446 1.00000
  Al6 Al 0.80384 0.21145 0.49446 1.00000
  Ge1 Ge 0.01016 0.01016 0.01016 1.00000
  Ge2 Ge 0.51016 0.51016 0.51016 1.00000
  I1 I 0.08669 0.74639 0.07637 1.00000
  I2 I 0.27943 0.91796 0.21851 1.00000
  I3 I 0.01676 0.63394 0.91516 1.00000
  I4 I 0.26715 0.97471 0.90943 1.00000
  I5 I 0.47471 0.76715 0.40943 1.00000
  I6 I 0.13394 0.51676 0.41516 1.00000
  I7 I 0.41796 0.77943 0.71851 1.00000
  I8 I 0.63394 0.91516 0.01676 1.00000
  I9 I 0.24639 0.58669 0.57637 1.00000
  I10 I 0.21851 0.27943 0.91796 1.00000
  I11 I 0.40943 0.47471 0.76715 1.00000
  I12 I 0.58669 0.57637 0.24639 1.00000
  I13 I 0.51676 0.41516 0.13394 1.00000
  I14 I 0.07637 0.08669 0.74639 1.00000
  I15 I 0.97471 0.90943 0.26715 1.00000
  I16 I 0.77943 0.71851 0.41796 1.00000
  I17 I 0.71851 0.41796 0.77943 1.00000
  I18 I 0.41516 0.13394 0.51676 1.00000
  I19 I 0.57637 0.24639 0.58669 1.00000
  I20 I 0.90943 0.26715 0.97471 1.00000
  I21 I 0.76715 0.40943 0.47471 1.00000
  I22 I 0.74639 0.07637 0.08669 1.00000
  I23 I 0.91796 0.21851 0.27943 1.00000
  I24 I 0.91516 0.01676 0.63394 1.00000
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