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Ac6InGe2

Alexandria ALEX

Alex-ID: agm005694598 · Space group: Immm (#71)

Basic Information

Formula
Ac6InGe2
Alex-ID
agm005694598
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
655.50
ų
Cell a
9.4831
Å
Cell b
9.4831
Å
Cell c
9.4831
Å
α angle
107.33
°
β angle
109.35
°
γ angle
111.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6InGe2
Ac
12.00 · 66.7%
In
2.00 · 11.1%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.4435
eV/atom
Corrected total energy
-81.2938
eV
Raw total energy
-81.2938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
14.3015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ac5In3 Ac4Ge3 Ac

Computed at

2023-07-07 08:17:29.103946

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: agm005694598).

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 agm005694598
data_agm005694598
_cell_length_a     9.48311
_cell_length_b     9.48311
_cell_length_c     9.48311
_cell_angle_alpha  107.32673
_cell_angle_beta   109.35016
_cell_angle_gamma  111.76739
_cell_volume       655.50408
_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 0.54793 0.72624 0.82169 1.00000
  Ac2 Ac 0.45207 0.27376 0.17831 1.00000
  Ac3 Ac 0.09545 0.27376 0.82169 1.00000
  Ac4 Ac 0.90455 0.72624 0.17831 1.00000
  Ac5 Ac 0.79954 0.75504 0.55457 1.00000
  Ac6 Ac 0.20046 0.24496 0.44543 1.00000
  Ac7 Ac 0.20046 0.75504 0.95550 1.00000
  Ac8 Ac 0.79954 0.24496 0.04450 1.00000
  Ac9 Ac 0.70295 0.37693 0.67398 1.00000
  Ac10 Ac 0.29705 0.62307 0.32602 1.00000
  Ac11 Ac 0.29705 0.97104 0.67398 1.00000
  Ac12 Ac 0.70295 0.02896 0.32602 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.38566 0.88566 1.00000
  Ge2 Ge 0.50000 0.61434 0.11434 1.00000
  Ge3 Ge 0.63850 0.00000 0.63850 1.00000
  Ge4 Ge 0.36150 1.00000 0.36150 1.00000
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