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Ac3InGe5

Alexandria ALEX

Alex-ID: agm003565375 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ac3InGe5
Alex-ID
agm003565375
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
485.83
ų
Cell a
6.4988
Å
Cell b
9.2910
Å
Cell c
9.2910
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3InGe5
Ac
6.00 · 33.3%
In
2.00 · 11.1%
Ge
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2225
eV/atom
Formation energy
-0.3984
eV/atom
Corrected total energy
-83.5354
eV
Raw total energy
-83.5354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1117
eV
DOS at Fermi level
8.3511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

AcIn3 Ac2InGe2 AcGe2

Computed at

2022-03-24 21:43:00.057942

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: agm003565375).

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 agm003565375
data_agm003565375
_cell_length_a     6.49878
_cell_length_b     9.29095
_cell_length_c     9.29095
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.82796
_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 0.75000 0.37289 0.00000 1.00000
  Ac2 Ac 0.75000 0.62711 0.62711 1.00000
  Ac3 Ac 0.75000 0.00000 0.37289 1.00000
  Ac4 Ac 0.25000 0.62711 0.00000 1.00000
  Ac5 Ac 0.25000 0.37289 0.37289 1.00000
  Ac6 Ac 0.25000 0.00000 0.62711 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Ge3 Ge 0.00000 0.66667 0.33333 1.00000
  Ge4 Ge 0.50000 0.33333 0.66667 1.00000
  Ge5 Ge 0.75000 0.71334 0.00000 1.00000
  Ge6 Ge 0.75000 0.28666 0.28666 1.00000
  Ge7 Ge 0.75000 0.00000 0.71334 1.00000
  Ge8 Ge 0.25000 0.28666 0.00000 1.00000
  Ge9 Ge 0.25000 0.71334 0.71334 1.00000
  Ge10 Ge 0.25000 0.00000 0.28666 1.00000
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