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Sr3(Ge2Au)2

Alexandria ALEX

Alex-ID: agm003337652 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(Ge2Au)2
Alex-ID
agm003337652
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.92
ų
Cell a
4.4283
Å
Cell b
6.3859
Å
Cell c
8.9129
Å
α angle
97.80
°
β angle
90.00
°
γ angle
110.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(Ge2Au)2
Sr
3.00 · 33.3%
Ge
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.6472
eV/atom
Corrected total energy
-35.9179
eV
Raw total energy
-35.9179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
4.8375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_300_spg12

Decomposition

SrGeAu Sr2Ge3Au

Computed at

2022-01-27 05:16:31.666892

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: agm003337652).

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 agm003337652
data_agm003337652
_cell_length_a     4.42826
_cell_length_b     6.38592
_cell_length_c     8.91292
_cell_angle_alpha  97.80382
_cell_angle_beta   90.00000
_cell_angle_gamma  110.28683
_cell_volume       233.91921
_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 0.66712 0.33423 0.66686 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.33288 0.66577 0.33314 1.00000
  Ge1 Ge 0.72295 0.44590 0.06064 1.00000
  Ge2 Ge 0.27705 0.55410 0.93936 1.00000
  Ge3 Ge 0.94805 0.89610 0.61134 1.00000
  Ge4 Ge 0.05195 0.10390 0.38866 1.00000
  Au1 Au 0.60822 0.21643 0.28114 1.00000
  Au2 Au 0.39178 0.78357 0.71886 1.00000
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