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K3SnGeBO7

Alexandria ALEX

Alex-ID: agm010967946 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K3SnGeBO7
Alex-ID
agm010967946
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
405.60
ų
Cell a
5.7716
Å
Cell b
7.0423
Å
Cell c
9.9799
Å
α angle
90.00
°
β angle
90.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SnGeBO7
K
6.00 · 23.1%
Sn
2.00 · 7.7%
Ge
2.00 · 7.7%
B
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-2.2858
eV/atom
Corrected total energy
-166.0547
eV
Raw total energy
-156.2227
eV

Electronic Structure

Indirect band gap
2.1701
eV
Direct band gap
2.1701
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0864
μB

Additional Information

Prototype ID

ABCD3E7_25_spg11

Decomposition

K2GeO3 K2Sn3O7 K2Sn(GeO3)3 KBO2

Computed at

2025-03-30 14:40:20

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: agm010967946).

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 agm010967946
data_agm010967946
_cell_length_a     5.77161
_cell_length_b     7.04228
_cell_length_c     9.97994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.73932
_cell_angle_gamma  90.00000
_cell_volume       405.60349
_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
  K1 K 0.23860 0.25000 0.06496 1.00000
  K2 K 0.74286 0.01820 0.25595 1.00000
  K3 K 0.74286 0.48180 0.25595 1.00000
  K4 K 0.25714 0.51820 0.74405 1.00000
  K5 K 0.25714 0.98180 0.74405 1.00000
  K6 K 0.76140 0.75000 0.93504 1.00000
  Sn1 Sn 0.22722 0.75000 0.34290 1.00000
  Sn2 Sn 0.77278 0.25000 0.65710 1.00000
  Ge1 Ge 0.27674 0.25000 0.43214 1.00000
  Ge2 Ge 0.72326 0.75000 0.56786 1.00000
  B1 B 0.26018 0.75000 0.08435 1.00000
  B2 B 0.73982 0.25000 0.91565 1.00000
  O1 O 0.72329 0.25000 0.04981 1.00000
  O2 O 0.04816 0.75000 0.15480 1.00000
  O3 O 0.45339 0.75000 0.17520 1.00000
  O4 O 0.23035 0.05193 0.32499 1.00000
  O5 O 0.23035 0.44807 0.32499 1.00000
  O6 O 0.57700 0.25000 0.48304 1.00000
  O7 O 0.90078 0.75000 0.42567 1.00000
  O8 O 0.09922 0.25000 0.57433 1.00000
  O9 O 0.42300 0.75000 0.51696 1.00000
  O10 O 0.76965 0.55193 0.67501 1.00000
  O11 O 0.76965 0.94807 0.67501 1.00000
  O12 O 0.54661 0.25000 0.82480 1.00000
  O13 O 0.95184 0.25000 0.84520 1.00000
  O14 O 0.27671 0.75000 0.95019 1.00000
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