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Sr(Ac2Ge)6

Alexandria ALEX

Alex-ID: agm003683409 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr(Ac2Ge)6
Alex-ID
agm003683409
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
750.11
ų
Cell a
9.4077
Å
Cell b
9.4077
Å
Cell c
9.4077
Å
α angle
103.48
°
β angle
103.48
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Ac2Ge)6
Sr
1.00 · 5.3%
Ac
12.00 · 63.2%
Ge
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.3719
eV/atom
Corrected total energy
-85.7614
eV
Raw total energy
-85.7614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.6151
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Ac4Ge3 Sr Ac

Computed at

2022-04-12 22:26:33.014548

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: agm003683409).

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 agm003683409
data_agm003683409
_cell_length_a     9.40774
_cell_length_b     9.40774
_cell_length_c     9.40774
_cell_angle_alpha  103.48240
_cell_angle_beta   103.48240
_cell_angle_gamma  103.48240
_cell_volume       750.10602
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.87319 0.12681 0.50000 1.00000
  Ac2 Ac 0.82036 0.54941 0.54941 1.00000
  Ac3 Ac 0.54941 0.54941 0.82036 1.00000
  Ac4 Ac 0.45059 0.17964 0.45059 1.00000
  Ac5 Ac 0.45059 0.45059 0.17964 1.00000
  Ac6 Ac 0.17964 0.45059 0.45059 1.00000
  Ac7 Ac 0.12681 0.50000 0.87319 1.00000
  Ac8 Ac 0.50000 0.87319 0.12681 1.00000
  Ac9 Ac 0.12681 0.87319 0.50000 1.00000
  Ac10 Ac 0.87319 0.50000 0.12681 1.00000
  Ac11 Ac 0.50000 0.12681 0.87319 1.00000
  Ac12 Ac 0.54941 0.82036 0.54941 1.00000
  Ge1 Ge 0.68698 0.24571 0.24571 1.00000
  Ge2 Ge 0.24571 0.24571 0.68698 1.00000
  Ge3 Ge 0.24571 0.68698 0.24571 1.00000
  Ge4 Ge 0.75429 0.75429 0.31302 1.00000
  Ge5 Ge 0.31302 0.75429 0.75429 1.00000
  Ge6 Ge 0.75429 0.31302 0.75429 1.00000
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