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Ac3Ge2I

Alexandria ALEX

Alex-ID: agm040707283 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ac3Ge2I
Alex-ID
agm040707283
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.60
ų
Cell a
8.1718
Å
Cell b
8.1718
Å
Cell c
8.1718
Å
α angle
147.05
°
β angle
132.61
°
γ angle
58.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ge2I
Ac
3.00 · 50.0%
Ge
2.00 · 33.3%
I
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.9088
eV/atom
Corrected total energy
-28.5627
eV
Raw total energy
-28.5627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0676
eV
DOS at Fermi level
2.0195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Ac4Ge3 Ac2GeI2

Computed at

2025-04-13 16:11:50

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: agm040707283).

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 agm040707283
data_agm040707283
_cell_length_a     8.17182
_cell_length_b     8.17182
_cell_length_c     8.17182
_cell_angle_alpha  147.05205
_cell_angle_beta   132.60587
_cell_angle_gamma  58.92789
_cell_volume       216.60171
_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 0.31203 0.81203 0.50000 1.00000
  Ac2 Ac 0.68797 0.18797 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.84100 0.84100 0.00000 1.00000
  Ge2 Ge 0.15900 0.15900 0.00000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
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