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Sr3(Al2Ge3)2

Alexandria ALEX

Alex-ID: agm008302829 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr3(Al2Ge3)2
Alex-ID
agm008302829
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
313.10
ų
Cell a
4.2549
Å
Cell b
4.2549
Å
Cell c
19.9703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(Al2Ge3)2
Sr
3.00 · 23.1%
Al
4.00 · 30.8%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.4180
eV/atom
Corrected total energy
-53.1892
eV
Raw total energy
-53.1892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.8298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C6_16_spg164

Decomposition

SrGe2 Sr(AlGe)2

Computed at

2024-12-16 01:02:54

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: agm008302829).

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 agm008302829
data_agm008302829
_cell_length_a     4.25487
_cell_length_b     4.25487
_cell_length_c     19.97029
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       313.10379
_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 0.12661 1.00000
  Sr2 Sr 0.00000 0.00000 0.87339 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.33333 0.66667 0.73372 1.00000
  Al2 Al 0.66667 0.33333 0.26628 1.00000
  Al3 Al 0.33333 0.66667 0.35989 1.00000
  Al4 Al 0.66667 0.33333 0.64011 1.00000
  Ge1 Ge 0.33333 0.66667 0.60183 1.00000
  Ge2 Ge 0.66667 0.33333 0.39817 1.00000
  Ge3 Ge 0.33333 0.66667 0.97593 1.00000
  Ge4 Ge 0.66667 0.33333 0.02407 1.00000
  Ge5 Ge 0.33333 0.66667 0.22790 1.00000
  Ge6 Ge 0.66667 0.33333 0.77210 1.00000
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