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Sr2BeGeAu6

Alexandria ALEX

Alex-ID: agm004921971 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2BeGeAu6
Alex-ID
agm004921971
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.48
ų
Cell a
6.5833
Å
Cell b
7.0557
Å
Cell c
7.0504
Å
α angle
56.10
°
β angle
61.85
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2BeGeAu6
Sr
2.00 · 20.0%
Be
1.00 · 10.0%
Ge
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.4820
eV/atom
Corrected total energy
-36.2065
eV
Raw total energy
-36.2065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
3.5546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

SrBe3Au5 SrGeAu3 SrAu2

Computed at

2022-07-21 13:17:08.046856

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: agm004921971).

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 agm004921971
data_agm004921971
_cell_length_a     6.58331
_cell_length_b     7.05570
_cell_length_c     7.05043
_cell_angle_alpha  56.10059
_cell_angle_beta   61.84577
_cell_angle_gamma  90.06945
_cell_volume       223.47560
_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 0.77902 0.22096 0.44295 1.00000
  Sr2 Sr 0.22098 0.77905 0.55704 1.00000
  Be1 Be 1.00000 1.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.24030 0.29913 0.52179 1.00000
  Au2 Au 0.70059 0.76050 0.06070 1.00000
  Au3 Au 0.23754 0.75952 0.06375 1.00000
  Au4 Au 0.76246 0.24048 0.93625 1.00000
  Au5 Au 0.29941 0.23949 0.93930 1.00000
  Au6 Au 0.75970 0.70087 0.47821 1.00000
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