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Be2Ag2GeO6

Alexandria ALEX

Alex-ID: agm004579331 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Be2Ag2GeO6
Alex-ID
agm004579331
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
125.83
ų
Cell a
5.0952
Å
Cell b
5.0952
Å
Cell c
5.5966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Ag2GeO6
Be
2.00 · 18.2%
Ag
2.00 · 18.2%
Ge
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3319
eV/atom
Formation energy
-1.5476
eV/atom
Corrected total energy
-64.5456
eV
Raw total energy
-60.3319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0830
eV
DOS at Fermi level
6.1274
Total magnetisation
2.0681
μB

Additional Information

Prototype ID

AB2C2D6_19_spg147

Decomposition

AgO Be2GeO4

Computed at

2022-06-23 06:44:12.383012

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: agm004579331).

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 agm004579331
data_agm004579331
_cell_length_a     5.09519
_cell_length_b     5.09519
_cell_length_c     5.59658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       125.82719
_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
  Be1 Be 0.33333 0.66667 0.83340 1.00000
  Be2 Be 0.66667 0.33333 0.16660 1.00000
  Ag1 Ag 0.33333 0.66667 0.35136 1.00000
  Ag2 Ag 0.66667 0.33333 0.64864 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  O1 O 0.26357 0.33691 0.80236 1.00000
  O2 O 0.07334 0.73643 0.80236 1.00000
  O3 O 0.66309 0.92666 0.80236 1.00000
  O4 O 0.73643 0.66309 0.19764 1.00000
  O5 O 0.92666 0.26357 0.19764 1.00000
  O6 O 0.33691 0.07334 0.19764 1.00000
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