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Ac(AlGe)3

Alexandria ALEX

Alex-ID: agm005961901 · Space group: P6_3/m (#176)

Basic Information

Formula
Ac(AlGe)3
Alex-ID
agm005961901
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
312.78
ų
Cell a
4.0257
Å
Cell b
9.4718
Å
Cell c
9.4718
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(AlGe)3
Ac
2.00 · 14.3%
Al
6.00 · 42.9%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-0.1446
eV/atom
Corrected total energy
-60.4190
eV
Raw total energy
-60.4190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
6.4178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_369_spg176

Decomposition

Ac(AlGe)2 Ge Al

Computed at

2023-08-04 15:20:39.549249

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: agm005961901).

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 agm005961901
data_agm005961901
_cell_length_a     4.02565
_cell_length_b     9.47181
_cell_length_c     9.47181
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.77576
_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 0.25000 0.66667 0.33333 1.00000
  Ac2 Ac 0.75000 0.33333 0.66667 1.00000
  Al1 Al 0.75000 0.94654 0.74251 1.00000
  Al2 Al 0.75000 0.79597 0.05346 1.00000
  Al3 Al 0.25000 0.74251 0.79597 1.00000
  Al4 Al 0.75000 0.25749 0.20403 1.00000
  Al5 Al 0.25000 0.20403 0.94654 1.00000
  Al6 Al 0.25000 0.05346 0.25749 1.00000
  Ge1 Ge 0.75000 0.63055 0.58911 1.00000
  Ge2 Ge 0.75000 0.95856 0.36945 1.00000
  Ge3 Ge 0.25000 0.58911 0.95856 1.00000
  Ge4 Ge 0.75000 0.41089 0.04144 1.00000
  Ge5 Ge 0.25000 0.04144 0.63055 1.00000
  Ge6 Ge 0.25000 0.36945 0.41089 1.00000
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