Navigation

HEAS Data Platform · Materials Science Database

ZnSn(GeO3)2

Alexandria ALEX

Alex-ID: agm005229676 · Space group: C2/c (#15)

Basic Information

Formula
ZnSn(GeO3)2
Alex-ID
agm005229676
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
309.10
ų
Cell a
7.5908
Å
Cell b
7.5908
Å
Cell c
5.7129
Å
α angle
75.70
°
β angle
75.70
°
γ angle
86.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSn(GeO3)2
Zn
2.00 · 10.0%
Sn
2.00 · 10.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-1.8962
eV/atom
Corrected total energy
-126.4544
eV
Raw total energy
-118.0269
eV

Electronic Structure

Indirect band gap
2.2628
eV
Direct band gap
2.3401
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_429_spg15

Decomposition

SnGeO3 Zn2GeO4 GeO2

Computed at

2023-05-08 14:12:35.294138

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: agm005229676).

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 agm005229676
data_agm005229676
_cell_length_a     7.59080
_cell_length_b     7.59080
_cell_length_c     5.71288
_cell_angle_alpha  75.70102
_cell_angle_beta   75.70102
_cell_angle_gamma  86.49753
_cell_volume       309.09764
_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 0.27879 0.72121 0.75000 1.00000
  Zn2 Zn 0.72121 0.27879 0.25000 1.00000
  Sn1 Sn 0.84961 0.15039 0.75000 1.00000
  Sn2 Sn 0.15039 0.84961 0.25000 1.00000
  Ge1 Ge 0.36938 0.18369 0.69465 1.00000
  Ge2 Ge 0.81631 0.63062 0.80535 1.00000
  Ge3 Ge 0.63062 0.81631 0.30535 1.00000
  Ge4 Ge 0.18369 0.36938 0.19465 1.00000
  O1 O 0.32793 0.25489 0.38794 1.00000
  O2 O 0.74511 0.67207 0.11206 1.00000
  O3 O 0.67207 0.74511 0.61206 1.00000
  O4 O 0.25489 0.32793 0.88794 1.00000
  O5 O 0.22344 0.60757 0.10738 1.00000
  O6 O 0.39243 0.77656 0.39262 1.00000
  O7 O 0.77656 0.39243 0.89262 1.00000
  O8 O 0.60757 0.22344 0.60738 1.00000
  O9 O 0.31295 0.95725 0.84130 1.00000
  O10 O 0.04275 0.68705 0.65870 1.00000
  O11 O 0.68705 0.04275 0.15870 1.00000
  O12 O 0.95725 0.31295 0.34130 1.00000
Get direct link