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Ge(BO3)2

Alexandria ALEX

Alex-ID: agm003499151 · Space group: C2/c (#15)

Basic Information

Formula
Ge(BO3)2
Alex-ID
agm003499151
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
168.19
ų
Cell a
4.8765
Å
Cell b
6.0600
Å
Cell c
6.0600
Å
α angle
82.16
°
β angle
76.13
°
γ angle
76.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(BO3)2
Ge
2.00 · 11.1%
B
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
-2.0362
eV/atom
Corrected total energy
-132.0942
eV
Raw total energy
-123.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
3.2566
Total magnetisation
4.0331
μB

Additional Information

Prototype ID

AB2C6_147_spg15

Decomposition

B2O3 O2 GeO2

Computed at

2022-02-23 11:41:15.155950

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: agm003499151).

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 agm003499151
data_agm003499151
_cell_length_a     4.87651
_cell_length_b     6.05999
_cell_length_c     6.05999
_cell_angle_alpha  82.16428
_cell_angle_beta   76.12636
_cell_angle_gamma  76.12636
_cell_volume       168.19453
_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
  Ge1 Ge 0.25000 0.11158 0.88842 1.00000
  Ge2 Ge 0.75000 0.88842 0.11158 1.00000
  B1 B 0.23661 0.63615 0.78180 1.00000
  B2 B 0.26339 0.21820 0.36385 1.00000
  B3 B 0.76339 0.36385 0.21820 1.00000
  B4 B 0.73661 0.78180 0.63615 1.00000
  O1 O 0.51651 0.65438 0.63619 1.00000
  O2 O 0.98349 0.36381 0.34562 1.00000
  O3 O 0.48349 0.34562 0.36381 1.00000
  O4 O 0.01651 0.63619 0.65438 1.00000
  O5 O 0.80070 0.89446 0.40688 1.00000
  O6 O 0.69930 0.59312 0.10554 1.00000
  O7 O 0.19930 0.10554 0.59312 1.00000
  O8 O 0.30070 0.40688 0.89446 1.00000
  O9 O 0.13830 0.80964 0.95279 1.00000
  O10 O 0.36170 0.04721 0.19036 1.00000
  O11 O 0.86170 0.19036 0.04721 1.00000
  O12 O 0.63830 0.95279 0.80964 1.00000
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