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AcGe2

Alexandria ALEX

Alex-ID: agm069851489 · Space group: I4_1/amd (#141)

Basic Information

Formula
AcGe2
Alex-ID
agm069851489
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
158.28
ų
Cell a
8.4626
Å
Cell b
8.4626
Å
Cell c
8.4626
Å
α angle
149.22
°
β angle
149.22
°
γ angle
44.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGe2
Ac
2.00 · 33.3%
Ge
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6454
eV/atom
Corrected total energy
-30.5589
eV
Raw total energy
-30.5589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0666
eV
DOS at Fermi level
1.7860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_727_spg2

Decomposition

AcGe2

Computed at

2025-04-15 17:55:37

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: agm069851489).

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 agm069851489
data_agm069851489
_cell_length_a     8.46260
_cell_length_b     8.46260
_cell_length_c     8.46260
_cell_angle_alpha  149.21761
_cell_angle_beta   149.21761
_cell_angle_gamma  44.09109
_cell_volume       158.27996
_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 0.25000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.33270 0.83270 0.50000 1.00000
  Ge2 Ge 0.41730 0.41730 0.00000 1.00000
  Ge3 Ge 0.16730 0.66730 0.50000 1.00000
  Ge4 Ge 0.58270 0.58270 0.00000 1.00000
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