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Sr2GeAu3

Alexandria ALEX

Alex-ID: agm019987447 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2GeAu3
Alex-ID
agm019987447
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
314.58
ų
Cell a
9.3056
Å
Cell b
9.1076
Å
Cell c
6.2551
Å
α angle
71.86
°
β angle
68.44
°
γ angle
39.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2GeAu3
Sr
4.00 · 33.3%
Ge
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.6922
eV/atom
Corrected total energy
-43.9628
eV
Raw total energy
-43.9628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
7.4803
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

Sr5(Ge2Au3)2 SrAu2

Computed at

2025-04-15 05:44:36

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: agm019987447).

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 agm019987447
data_agm019987447
_cell_length_a     9.30558
_cell_length_b     9.10758
_cell_length_c     6.25514
_cell_angle_alpha  71.85609
_cell_angle_beta   68.44383
_cell_angle_gamma  39.70008
_cell_volume       314.57831
_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 0.25000 0.25000 0.25000 1.00000
  Sr2 Sr 0.23881 0.76119 0.76119 1.00000
  Sr3 Sr 0.75000 0.75000 0.75000 1.00000
  Sr4 Sr 0.76119 0.23881 0.23881 1.00000
  Ge1 Ge 0.66577 0.66577 0.33423 1.00000
  Ge2 Ge 0.33423 0.33423 0.66577 1.00000
  Au1 Au 0.82506 0.34723 0.65277 1.00000
  Au2 Au 0.65277 0.17494 0.82506 1.00000
  Au3 Au 0.17494 0.65277 0.34723 1.00000
  Au4 Au 0.34723 0.82506 0.17494 1.00000
  Au5 Au 0.17351 0.17351 0.82649 1.00000
  Au6 Au 0.82649 0.82649 0.17351 1.00000
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