Navigation

HEAS Data Platform · Materials Science Database

Sr2Be2GeO6

Alexandria ALEX

Alex-ID: agm004569754 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Be2GeO6
Alex-ID
agm004569754
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.98
ų
Cell a
5.3042
Å
Cell b
5.3042
Å
Cell c
6.0093
Å
α angle
63.81
°
β angle
63.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Be2GeO6
Sr
2.00 · 18.2%
Be
2.00 · 18.2%
Ge
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-2.8397
eV/atom
Corrected total energy
-76.4352
eV
Raw total energy
-72.2215
eV

Electronic Structure

Indirect band gap
2.5697
eV
Direct band gap
2.5697
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Sr2GeO4 BeO

Computed at

2022-06-23 06:41:17.601452

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: agm004569754).

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 agm004569754
data_agm004569754
_cell_length_a     5.30416
_cell_length_b     5.30416
_cell_length_c     6.00933
_cell_angle_alpha  63.81141
_cell_angle_beta   63.81141
_cell_angle_gamma  60.00000
_cell_volume       125.97865
_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 0.77980 0.77980 0.66061 1.00000
  Sr2 Sr 0.22020 0.22020 0.33939 1.00000
  Be1 Be 0.40970 0.40970 0.77091 1.00000
  Be2 Be 0.59030 0.59030 0.22909 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  O1 O 0.75802 0.75802 0.22878 1.00000
  O2 O 0.25518 0.75802 0.22878 1.00000
  O3 O 0.75802 0.25518 0.22878 1.00000
  O4 O 0.24198 0.74482 0.77122 1.00000
  O5 O 0.74482 0.24198 0.77122 1.00000
  O6 O 0.24198 0.24198 0.77122 1.00000
Get direct link