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AcAl3Ge

Alexandria ALEX

Alex-ID: agm005805778 · Space group: I4mm (#107)

Basic Information

Formula
AcAl3Ge
Alex-ID
agm005805778
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
110.76
ų
Cell a
4.4196
Å
Cell b
4.4198
Å
Cell c
6.4522
Å
α angle
70.30
°
β angle
70.30
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl3Ge
Ac
1.00 · 20.0%
Al
3.00 · 60.0%
Ge
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.3484
eV/atom
Corrected total energy
-21.7046
eV
Raw total energy
-21.7046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
2.2385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

AcAlGe Al

Computed at

2023-07-02 17:48:00.775342

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: agm005805778).

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 agm005805778
data_agm005805778
_cell_length_a     4.41956
_cell_length_b     4.41982
_cell_length_c     6.45222
_cell_angle_alpha  70.29704
_cell_angle_beta   70.29621
_cell_angle_gamma  90.08642
_cell_volume       110.76180
_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 0.40436 0.20784 0.89629 1.00000
  Al1 Al 0.65327 0.95768 0.39862 1.00000
  Al2 Al 0.15416 0.45669 0.39863 1.00000
  Al3 Al 0.77986 0.58337 0.14442 1.00000
  Ge1 Ge 0.01611 0.81960 0.67318 1.00000
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