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AcSiGe

Alexandria ALEX

Alex-ID: agm005603592 · Space group: Immm (#71)

Basic Information

Formula
AcSiGe
Alex-ID
agm005603592
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.42
ų
Cell a
4.2220
Å
Cell b
6.3712
Å
Cell c
6.3712
Å
α angle
77.37
°
β angle
70.65
°
γ angle
70.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSiGe
Ac
2.00 · 33.3%
Si
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.5643
eV/atom
Corrected total energy
-31.6836
eV
Raw total energy
-31.6836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
2.8822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_46_spg71

Decomposition

AcSi2 AcGe2

Computed at

2023-06-19 12:32:01.054917

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: agm005603592).

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 agm005603592
data_agm005603592
_cell_length_a     4.22198
_cell_length_b     6.37120
_cell_length_c     6.37120
_cell_angle_alpha  77.37208
_cell_angle_beta   70.65026
_cell_angle_gamma  70.65026
_cell_volume       151.42068
_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 0.74872 0.25128 0.25128 1.00000
  Ac2 Ac 0.25128 0.74872 0.74872 1.00000
  Si1 Si 0.50000 0.84993 0.15007 1.00000
  Si2 Si 0.50000 0.15007 0.84993 1.00000
  Ge1 Ge 1.00000 0.31646 0.68354 1.00000
  Ge2 Ge 0.00000 0.68354 0.31646 1.00000
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