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K2MnSn(GeO3)4

Alexandria ALEX

Alex-ID: agm011237141 · Space group: C2 (#5)

Basic Information

Formula
K2MnSn(GeO3)4
Alex-ID
agm011237141
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
274.33
ų
Cell a
7.0763
Å
Cell b
7.0763
Å
Cell c
5.7010
Å
α angle
78.81
°
β angle
78.81
°
γ angle
84.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnSn(GeO3)4
K
2.00 · 10.0%
Mn
1.00 · 5.0%
Sn
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-2.1375
eV/atom
Corrected total energy
-136.0954
eV
Raw total energy
-125.9870
eV

Electronic Structure

Indirect band gap
1.0848
eV
Direct band gap
1.4495
eV
DOS at Fermi level
-0.0152
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D4E12_5_spg5

Decomposition

MnGeO3 K2Sn(GeO3)3

Computed at

2024-04-22 23:13:43.250079

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: agm011237141).

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 agm011237141
data_agm011237141
_cell_length_a     7.07634
_cell_length_b     7.07634
_cell_length_c     5.70102
_cell_angle_alpha  78.80588
_cell_angle_beta   78.80588
_cell_angle_gamma  84.92248
_cell_volume       274.33351
_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 0.31281 0.68719 0.00000 1.00000
  K2 K 0.69074 0.30926 0.50000 1.00000
  Mn1 Mn 0.89129 0.10871 0.00000 1.00000
  Sn1 Sn 0.09654 0.90346 0.50000 1.00000
  Ge1 Ge 0.80873 0.62651 0.95029 1.00000
  Ge2 Ge 0.37349 0.19127 0.04971 1.00000
  Ge3 Ge 0.19512 0.37476 0.54504 1.00000
  Ge4 Ge 0.62524 0.80488 0.45496 1.00000
  O1 O 0.91255 0.39906 0.01992 1.00000
  O2 O 0.60094 0.08745 0.98008 1.00000
  O3 O 0.09903 0.61273 0.46354 1.00000
  O4 O 0.38727 0.90097 0.53646 1.00000
  O5 O 0.66079 0.63415 0.72433 1.00000
  O6 O 0.36585 0.33921 0.27567 1.00000
  O7 O 0.33307 0.36201 0.77870 1.00000
  O8 O 0.63799 0.66693 0.22130 1.00000
  O9 O 0.96798 0.82174 0.86231 1.00000
  O10 O 0.17826 0.03202 0.13769 1.00000
  O11 O 0.04096 0.17871 0.61286 1.00000
  O12 O 0.82129 0.95904 0.38714 1.00000
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