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K2Ni2Ge4O11

Alexandria ALEX

Alex-ID: agm009255334 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2Ni2Ge4O11
Alex-ID
agm009255334
Elements
4
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
303.12
ų
Cell a
5.5937
Å
Cell b
6.7804
Å
Cell c
8.2399
Å
α angle
94.32
°
β angle
94.21
°
γ angle
102.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ni2Ge4O11
K
2.00 · 10.5%
Ni
2.00 · 10.5%
Ge
4.00 · 21.1%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-1.8785
eV/atom
Corrected total energy
-122.4736
eV
Raw total energy
-110.4204
eV

Electronic Structure

Indirect band gap
2.3964
eV
Direct band gap
2.4234
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9469
μB

Additional Information

Prototype ID

A2B2C4D11_5_spg2

Decomposition

K2Ge2O5 Ni2GeO4 K4Ge9O20

Computed at

2024-04-22 21:39:58.456343

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: agm009255334).

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 agm009255334
data_agm009255334
_cell_length_a     5.59370
_cell_length_b     6.78043
_cell_length_c     8.23988
_cell_angle_alpha  94.31540
_cell_angle_beta   94.21375
_cell_angle_gamma  102.35741
_cell_volume       303.12354
_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 0.82517 0.31146 0.28053 1.00000
  K2 K 0.17483 0.68854 0.71947 1.00000
  Ni1 Ni 0.27518 0.09574 0.04535 1.00000
  Ni2 Ni 0.72482 0.90426 0.95465 1.00000
  Ge1 Ge 0.37794 0.63354 0.19216 1.00000
  Ge2 Ge 0.04990 0.16456 0.68066 1.00000
  Ge3 Ge 0.62206 0.36646 0.80784 1.00000
  Ge4 Ge 0.95010 0.83544 0.31934 1.00000
  O1 O 0.33561 0.33945 0.68033 1.00000
  O2 O 0.66439 0.66055 0.31967 1.00000
  O3 O 0.59491 0.17166 0.94035 1.00000
  O4 O 0.40509 0.82834 0.05965 1.00000
  O5 O 0.03523 0.01652 0.84377 1.00000
  O6 O 0.96477 0.98348 0.15623 1.00000
  O7 O 0.17249 0.68600 0.34535 1.00000
  O8 O 0.73105 0.61803 0.87537 1.00000
  O9 O 0.82751 0.31400 0.65465 1.00000
  O10 O 0.00000 0.00000 0.50000 1.00000
  O11 O 0.26895 0.38197 0.12463 1.00000
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