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K2NiGeO4

Alexandria ALEX

Alex-ID: agm004767149 · Space group: Fddd (#70)

Basic Information

Formula
K2NiGeO4
Alex-ID
agm004767149
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
367.17
ų
Cell a
5.3806
Å
Cell b
7.1441
Å
Cell c
10.6562
Å
α angle
84.54
°
β angle
75.38
°
γ angle
67.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NiGeO4
K
4.00 · 25.0%
Ni
2.00 · 12.5%
Ge
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-1.7246
eV/atom
Corrected total energy
-92.4705
eV
Raw total energy
-82.5242
eV

Electronic Structure

Indirect band gap
2.6804
eV
Direct band gap
2.8663
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9458
μB

Additional Information

Prototype ID

ABC2D4_639_spg70

Decomposition

K2GeO3 NiO

Computed at

2023-02-07 23:43:56.375602

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: agm004767149).

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 agm004767149
data_agm004767149
_cell_length_a     5.38062
_cell_length_b     7.14407
_cell_length_c     10.65621
_cell_angle_alpha  84.54448
_cell_angle_beta   75.37662
_cell_angle_gamma  67.87802
_cell_volume       367.17332
_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 0.15469 0.00000 0.69062 1.00000
  K2 K 0.84531 1.00000 0.30938 1.00000
  K3 K 0.59531 0.50000 0.80938 1.00000
  K4 K 0.90469 0.50000 0.19062 1.00000
  Ni1 Ni 0.75000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  O1 O 0.16052 0.13552 0.09451 1.00000
  O2 O 0.39056 0.86448 0.90549 1.00000
  O3 O 0.70396 0.13552 0.90549 1.00000
  O4 O 0.74497 0.86448 0.09451 1.00000
  O5 O 0.58948 0.36448 0.40549 1.00000
  O6 O 0.35944 0.63552 0.59451 1.00000
  O7 O 0.04604 0.36448 0.59451 1.00000
  O8 O 0.00503 0.63552 0.40549 1.00000
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