Navigation

HEAS Data Platform · Materials Science Database

K2SnGeCO7

Alexandria ALEX

Alex-ID: agm010897096 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K2SnGeCO7
Alex-ID
agm010897096
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
404.07
ų
Cell a
5.7245
Å
Cell b
6.9878
Å
Cell c
10.1063
Å
α angle
90.00
°
β angle
91.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnGeCO7
K
4.00 · 16.7%
Sn
2.00 · 8.3%
Ge
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-2.1018
eV/atom
Corrected total energy
-159.9561
eV
Raw total energy
-150.1241
eV

Electronic Structure

Indirect band gap
2.6010
eV
Direct band gap
2.6068
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1552
μB

Additional Information

Prototype ID

ABCD2E7_8_spg11

Decomposition

K2Sn(GeO3)3 SnO2 K2CO3 CO2

Computed at

2024-12-16 12:52:49

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: agm010897096).

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 agm010897096
data_agm010897096
_cell_length_a     5.72451
_cell_length_b     6.98776
_cell_length_c     10.10631
_cell_angle_alpha  90.00000
_cell_angle_beta   91.77956
_cell_angle_gamma  90.00000
_cell_volume       404.07280
_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 0.75035 0.02172 0.72051 1.00000
  K2 K 0.75035 0.47828 0.72051 1.00000
  K3 K 0.24965 0.52172 0.27949 1.00000
  K4 K 0.24965 0.97828 0.27949 1.00000
  Sn1 Sn 0.20800 0.75000 0.86623 1.00000
  Sn2 Sn 0.79200 0.25000 0.13377 1.00000
  Ge1 Ge 0.28174 0.25000 0.93492 1.00000
  Ge2 Ge 0.71826 0.75000 0.06508 1.00000
  C1 C 0.26677 0.75000 0.60740 1.00000
  C2 C 0.73323 0.25000 0.39260 1.00000
  O1 O 0.69526 0.25000 0.51395 1.00000
  O2 O 0.05793 0.75000 0.65819 1.00000
  O3 O 0.43995 0.75000 0.69920 1.00000
  O4 O 0.20630 0.04646 0.83853 1.00000
  O5 O 0.20630 0.45354 0.83853 1.00000
  O6 O 0.86149 0.75000 0.91180 1.00000
  O7 O 0.59450 0.25000 0.96221 1.00000
  O8 O 0.40550 0.75000 0.03779 1.00000
  O9 O 0.13851 0.25000 0.08820 1.00000
  O10 O 0.79370 0.54646 0.16147 1.00000
  O11 O 0.79370 0.95354 0.16147 1.00000
  O12 O 0.56005 0.25000 0.30080 1.00000
  O13 O 0.94207 0.25000 0.34181 1.00000
  O14 O 0.30474 0.75000 0.48605 1.00000
Get direct link