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Ac2Al5Ge3

Alexandria ALEX

Alex-ID: agm005632014 · Space group: Ibam (#72)

Basic Information

Formula
Ac2Al5Ge3
Alex-ID
agm005632014
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
445.17
ų
Cell a
6.3127
Å
Cell b
9.0215
Å
Cell c
9.0215
Å
α angle
74.83
°
β angle
69.52
°
γ angle
69.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al5Ge3
Ac
4.00 · 20.0%
Al
10.00 · 50.0%
Ge
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.3445
eV/atom
Corrected total energy
-88.4830
eV
Raw total energy
-88.4830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
11.3234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_104_spg72

Decomposition

AcAlGe Ac(AlGe)2 Al

Computed at

2023-06-13 19:42:27.436773

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: agm005632014).

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 agm005632014
data_agm005632014
_cell_length_a     6.31269
_cell_length_b     9.02150
_cell_length_c     9.02150
_cell_angle_alpha  74.83127
_cell_angle_beta   69.52067
_cell_angle_gamma  69.52068
_cell_volume       445.17154
_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 0.13072 0.63354 0.10503 1.00000
  Ac2 Ac 0.63072 0.10503 0.63354 1.00000
  Ac3 Ac 0.86928 0.36646 0.89497 1.00000
  Ac4 Ac 0.36928 0.89497 0.36646 1.00000
  Al1 Al 0.36245 0.24313 0.03197 1.00000
  Al2 Al 0.86245 0.03197 0.24313 1.00000
  Al3 Al 0.63755 0.75687 0.96803 1.00000
  Al4 Al 0.13755 0.96803 0.75687 1.00000
  Al5 Al 0.53052 0.71948 0.71948 1.00000
  Al6 Al 0.46948 0.28052 0.28052 1.00000
  Al7 Al 0.75000 0.50000 0.50000 1.00000
  Al8 Al 0.25000 0.50000 0.50000 1.00000
  Al9 Al 0.96948 0.28052 0.28052 1.00000
  Al10 Al 0.03052 0.71948 0.71948 1.00000
  Ge1 Ge 0.38895 0.45740 0.76471 1.00000
  Ge2 Ge 0.88895 0.76471 0.45740 1.00000
  Ge3 Ge 0.61105 0.54260 0.23529 1.00000
  Ge4 Ge 0.11105 0.23529 0.54260 1.00000
  Ge5 Ge 0.25000 0.00000 0.00000 1.00000
  Ge6 Ge 0.75000 0.00000 0.00000 1.00000
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