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K2InGeO5

Alexandria ALEX

Alex-ID: agm005149192 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2InGeO5
Alex-ID
agm005149192
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
283.16
ų
Cell a
3.3406
Å
Cell b
6.7196
Å
Cell c
13.0234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2InGeO5
K
4.00 · 22.2%
In
2.00 · 11.1%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
-1.8035
eV/atom
Corrected total energy
-101.2273
eV
Raw total energy
-94.2044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.4233
Total magnetisation
2.0412
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

KO4 K2Ge2O5 In2O3 K2GeO3

Computed at

2023-01-17 13:30:58.599503

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: agm005149192).

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 agm005149192
data_agm005149192
_cell_length_a     3.34056
_cell_length_b     6.71963
_cell_length_c     13.02337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.39273
_cell_volume       283.16466
_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 0.83042 0.66084 0.79808 1.00000
  K2 K 0.08029 0.16058 0.68099 1.00000
  K3 K 0.16958 0.33916 0.29808 1.00000
  K4 K 0.91971 0.83942 0.18099 1.00000
  In1 In 0.78313 0.56627 0.52955 1.00000
  In2 In 0.21687 0.43373 0.02955 1.00000
  Ge1 Ge 0.51721 0.03442 0.94783 1.00000
  Ge2 Ge 0.48279 0.96558 0.44783 1.00000
  O1 O 0.37734 0.75468 0.97733 1.00000
  O2 O 0.66557 0.33113 0.92594 1.00000
  O3 O 0.49749 0.99497 0.81372 1.00000
  O4 O 0.27530 0.55060 0.63345 1.00000
  O5 O 0.96130 0.92261 0.51708 1.00000
  O6 O 0.62266 0.24532 0.47733 1.00000
  O7 O 0.33443 0.66887 0.42594 1.00000
  O8 O 0.50251 0.00503 0.31372 1.00000
  O9 O 0.72470 0.44940 0.13345 1.00000
  O10 O 0.03870 0.07739 0.01708 1.00000
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