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Ac3Al3Ge8

Alexandria ALEX

Alex-ID: agm005685568 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Al3Ge8
Alex-ID
agm005685568
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.81
ų
Cell a
4.5867
Å
Cell b
8.8871
Å
Cell c
9.6310
Å
α angle
60.37
°
β angle
76.22
°
γ angle
75.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al3Ge8
Ac
3.00 · 21.4%
Al
3.00 · 21.4%
Ge
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.3413
eV/atom
Corrected total energy
-65.2795
eV
Raw total energy
-65.2795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
4.7511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Ac(AlGe)2 AcGe2 Ge

Computed at

2023-06-29 09:47:25.764529

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: agm005685568).

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 agm005685568
data_agm005685568
_cell_length_a     4.58667
_cell_length_b     8.88712
_cell_length_c     9.63103
_cell_angle_alpha  60.36662
_cell_angle_beta   76.22444
_cell_angle_gamma  75.04554
_cell_volume       326.81064
_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 0.29753 0.73855 0.66638 1.00000
  Ac2 Ac 0.70247 0.26145 0.33362 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.65931 0.68733 0.99405 1.00000
  Al3 Al 0.34069 0.31267 0.00595 1.00000
  Ge1 Ge 0.11348 0.15466 0.61837 1.00000
  Ge2 Ge 0.88652 0.84534 0.38163 1.00000
  Ge3 Ge 0.83874 0.44439 0.87813 1.00000
  Ge4 Ge 0.16126 0.55561 0.12187 1.00000
  Ge5 Ge 0.50601 0.70114 0.28683 1.00000
  Ge6 Ge 0.49399 0.29886 0.71317 1.00000
  Ge7 Ge 0.35265 0.02472 0.26997 1.00000
  Ge8 Ge 0.64735 0.97528 0.73003 1.00000
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