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ZnGa2GeO6

Alexandria ALEX

Alex-ID: agm004974009 · Space group: C2/c (#15)

Basic Information

Formula
ZnGa2GeO6
Alex-ID
agm004974009
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
248.85
ų
Cell a
5.5259
Å
Cell b
7.1029
Å
Cell c
7.1029
Å
α angle
98.12
°
β angle
73.54
°
γ angle
73.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGa2GeO6
Zn
2.00 · 10.0%
Ga
4.00 · 20.0%
Ge
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-2.0295
eV/atom
Corrected total energy
-123.9972
eV
Raw total energy
-115.5698
eV

Electronic Structure

Indirect band gap
1.7290
eV
Direct band gap
1.7384
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_416_spg15

Decomposition

Zn(GaO2)2 GeO2

Computed at

2022-08-01 06:54:47.493629

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: agm004974009).

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 agm004974009
data_agm004974009
_cell_length_a     5.52592
_cell_length_b     7.10293
_cell_length_c     7.10293
_cell_angle_alpha  98.12008
_cell_angle_beta   73.53769
_cell_angle_gamma  73.53769
_cell_volume       248.85156
_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
  Zn1 Zn 0.25000 0.88716 0.11284 1.00000
  Zn2 Zn 0.75000 0.11284 0.88716 1.00000
  Ga1 Ga 0.31851 0.71920 0.55648 1.00000
  Ga2 Ga 0.18149 0.44352 0.28080 1.00000
  Ga3 Ga 0.68149 0.28080 0.44352 1.00000
  Ga4 Ga 0.81851 0.55648 0.71920 1.00000
  Ge1 Ge 0.25000 0.18489 0.81511 1.00000
  Ge2 Ge 0.75000 0.81511 0.18489 1.00000
  O1 O 0.15363 0.96227 0.79494 1.00000
  O2 O 0.34637 0.20506 0.03773 1.00000
  O3 O 0.84637 0.03773 0.20506 1.00000
  O4 O 0.65363 0.79494 0.96227 1.00000
  O5 O 0.42658 0.86208 0.35852 1.00000
  O6 O 0.07342 0.64148 0.13792 1.00000
  O7 O 0.57342 0.13792 0.64148 1.00000
  O8 O 0.92658 0.35852 0.86208 1.00000
  O9 O 0.99899 0.68701 0.55136 1.00000
  O10 O 0.50101 0.44864 0.31299 1.00000
  O11 O 0.00101 0.31299 0.44864 1.00000
  O12 O 0.49899 0.55136 0.68701 1.00000
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