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Ac3GeI3

Alexandria ALEX

Alex-ID: agm045894141 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ac3GeI3
Alex-ID
agm045894141
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
588.54
ų
Cell a
9.5970
Å
Cell b
4.6241
Å
Cell c
13.2622
Å
α angle
90.00
°
β angle
90.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3GeI3
Ac
6.00 · 42.9%
Ge
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-1.2004
eV/atom
Corrected total energy
-59.9910
eV
Raw total energy
-59.9910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
4.8660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Ac3GeI3

Computed at

2025-03-25 07:03:43

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: agm045894141).

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 agm045894141
data_agm045894141
_cell_length_a     9.59700
_cell_length_b     4.62408
_cell_length_c     13.26222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.14903
_cell_angle_gamma  90.00000
_cell_volume       588.53926
_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
  Ac1 Ac 0.66450 0.25000 0.87969 1.00000
  Ac2 Ac 0.33550 0.75000 0.12031 1.00000
  Ac3 Ac 0.09921 0.25000 0.88423 1.00000
  Ac4 Ac 0.90079 0.75000 0.11577 1.00000
  Ac5 Ac 0.12245 0.25000 0.34860 1.00000
  Ac6 Ac 0.87755 0.75000 0.65140 1.00000
  Ge1 Ge 0.12396 0.25000 0.12083 1.00000
  Ge2 Ge 0.87604 0.75000 0.87917 1.00000
  I1 I 0.61944 0.25000 0.13789 1.00000
  I2 I 0.38056 0.75000 0.86211 1.00000
  I3 I 0.13533 0.25000 0.61744 1.00000
  I4 I 0.86467 0.75000 0.38256 1.00000
  I5 I 0.62420 0.25000 0.62460 1.00000
  I6 I 0.37580 0.75000 0.37540 1.00000
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