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Sn(Ge3O4)2

Alexandria ALEX

Alex-ID: agm072806312 · Space group: P1 (#1)

Basic Information

Formula
Sn(Ge3O4)2
Alex-ID
agm072806312
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.18
ų
Cell a
6.4787
Å
Cell b
6.5648
Å
Cell c
7.2169
Å
α angle
71.21
°
β angle
56.88
°
γ angle
75.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(Ge3O4)2
Sn
1.00 · 6.7%
Ge
6.00 · 40.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-1.5452
eV/atom
Corrected total energy
-94.5513
eV
Raw total energy
-88.9330
eV

Electronic Structure

Indirect band gap
0.7500
eV
Direct band gap
1.1077
eV
DOS at Fermi level
-0.0104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1088_spg1

Decomposition

SnGeO3 GeO2 Ge

Computed at

2024-10-07 02:00:21.021697

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: agm072806312).

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 agm072806312
data_agm072806312
_cell_length_a     6.47872
_cell_length_b     6.56479
_cell_length_c     7.21688
_cell_angle_alpha  71.20505
_cell_angle_beta   56.87547
_cell_angle_gamma  75.28679
_cell_volume       242.17581
_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
  Sn1 Sn 0.03270 0.02604 0.94516 1.00000
  Ge1 Ge 0.24114 0.48780 0.47806 1.00000
  Ge2 Ge 0.60125 0.01643 0.64692 1.00000
  Ge3 Ge 0.25366 0.49742 0.98811 1.00000
  Ge4 Ge 0.72467 0.50452 0.54232 1.00000
  Ge5 Ge 0.42203 0.94930 0.33759 1.00000
  Ge6 Ge 0.75923 0.52201 0.01669 1.00000
  O1 O 0.35531 0.89147 0.93509 1.00000
  O2 O 0.66673 0.10357 0.07168 1.00000
  O3 O 0.64866 0.81936 0.45936 1.00000
  O4 O 0.00672 0.71461 0.94082 1.00000
  O5 O 0.88276 0.52331 0.70431 1.00000
  O6 O 0.28562 0.15694 0.59401 1.00000
  O7 O 0.01992 0.30613 0.03413 1.00000
  O8 O 0.09958 0.48112 0.30576 1.00000
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