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KFeCoNi2(GeO4)3

Alexandria ALEX

Alex-ID: agm010390776 · Space group: P1 (#1)

Basic Information

Formula
KFeCoNi2(GeO4)3
Alex-ID
agm010390776
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.80
ų
Cell a
5.3880
Å
Cell b
5.4032
Å
Cell c
10.8987
Å
α angle
86.41
°
β angle
98.51
°
γ angle
119.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFeCoNi2(GeO4)3
K
1.00 · 5.0%
Fe
1.00 · 5.0%
Co
1.00 · 5.0%
Ni
2.00 · 10.0%
Ge
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-1.6976
eV/atom
Corrected total energy
-135.5596
eV
Raw total energy
-118.1971
eV

Electronic Structure

Indirect band gap
0.0541
eV
Direct band gap
0.0896
eV
DOS at Fermi level
3.9758
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E3F12_1_spg1

Decomposition

Ni2GeO4 KO12 K4Ge9O20 KFeGeO4 Fe2O3 Co3O4

Computed at

2024-05-04 18:03:13.709298

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: agm010390776).

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 agm010390776
data_agm010390776
_cell_length_a     5.38796
_cell_length_b     5.40323
_cell_length_c     10.89870
_cell_angle_alpha  86.41339
_cell_angle_beta   98.51103
_cell_angle_gamma  119.23602
_cell_volume       273.80326
_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 0.49871 0.00225 0.98904 1.00000
  Fe1 Fe 0.09861 0.32703 0.76814 1.00000
  Co1 Co 0.99210 0.99441 0.50342 1.00000
  Ni1 Ni 0.34068 0.67334 0.50361 1.00000
  Ni2 Ni 0.66346 0.32083 0.50420 1.00000
  Ge1 Ge 0.76152 0.65949 0.77304 1.00000
  Ge2 Ge 0.90613 0.67732 0.23578 1.00000
  Ge3 Ge 0.24559 0.34594 0.23523 1.00000
  O1 O 0.05719 0.98026 0.83008 1.00000
  O2 O 0.97455 0.01130 0.17076 1.00000
  O3 O 0.82083 0.37915 0.82938 1.00000
  O4 O 0.45853 0.61989 0.83224 1.00000
  O5 O 0.13841 0.59361 0.16896 1.00000
  O6 O 0.55617 0.42904 0.16582 1.00000
  O7 O 0.04697 0.33714 0.59004 1.00000
  O8 O 0.70114 0.65211 0.60404 1.00000
  O9 O 0.95241 0.66438 0.39852 1.00000
  O10 O 0.30396 0.34767 0.39732 1.00000
  O11 O 0.32299 0.99559 0.57638 1.00000
  O12 O 0.66002 0.98925 0.42399 1.00000
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