K6Ga4Fe(Ge4O13)2

Alexandria ALEX

Alex-ID: agm011090989 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

K6Ga4Fe(Ge4O13)2

Alex-ID

agm011090989

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

756.18

Å³

Cell a

9.2302

Cell b

9.2302

Cell c

11.9708

α angle

68.12

β angle

111.88

γ angle

125.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K6Ga4Fe(Ge4O13)2

6.00 · 13.3%

4.00 · 8.9%

1.00 · 2.2%

8.00 · 17.8%

26.00 · 57.8%

Energy & Stability

Energy above hull

0.0215

eV/atom

Formation energy

-2.1834

eV/atom

Corrected total energy

-291.3004

Raw total energy

-270.3078

Electronic Structure

Indirect band gap

1.9568

Direct band gap

1.9635

DOS at Fermi level

0.0000

Total magnetisation

4.0192

μB

Additional Information

Prototype ID

AB4C6D8E26_1_spg5

Decomposition

K2Fe(GeO3)2 K2Ga2Ge3O10

Computed at

2025-01-18 23:27:25

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: agm011090989).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011090989
data_agm011090989
_cell_length_a     9.23025
_cell_length_b     9.23025
_cell_length_c     11.97084
_cell_angle_alpha  68.12262
_cell_angle_beta   111.87738
_cell_angle_gamma  125.23055
_cell_volume       756.17663
_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 0.84311 0.15936 0.10807 1.00000
  K2 K 0.72467 0.26099 0.44959 1.00000
  K3 K 0.52867 0.44634 0.85648 1.00000
  K4 K 0.44634 0.52867 0.14352 1.00000
  K5 K 0.26099 0.72467 0.55041 1.00000
  K6 K 0.15936 0.84311 0.89193 1.00000
  Ga1 Ga 0.83772 0.55221 0.65038 1.00000
  Ga2 Ga 0.55221 0.83772 0.34962 1.00000
  Ga3 Ga 0.24483 0.13627 0.35375 1.00000
  Ga4 Ga 0.13627 0.24483 0.64625 1.00000
  Fe1 Fe 0.01155 0.01155 0.00000 1.00000
  Ge1 Ge 0.85622 0.75025 0.35198 1.00000
  Ge2 Ge 0.85241 0.55669 0.15663 1.00000
  Ge3 Ge 0.75025 0.85622 0.64802 1.00000
  Ge4 Ge 0.45327 0.15382 0.15633 1.00000
  Ge5 Ge 0.44715 0.15841 0.64843 1.00000
  Ge6 Ge 0.55669 0.85241 0.84337 1.00000
  Ge7 Ge 0.15382 0.45327 0.84367 1.00000
  Ge8 Ge 0.15841 0.44715 0.35157 1.00000
  O1 O 0.93652 0.74140 0.04087 1.00000
  O2 O 0.93206 0.67890 0.50869 1.00000
  O3 O 0.97727 0.44029 0.22163 1.00000
  O4 O 0.73618 0.64574 0.68941 1.00000
  O5 O 0.81347 0.58345 0.28193 1.00000
  O6 O 0.96660 0.01687 0.71363 1.00000
  O7 O 0.67318 0.31478 0.63311 1.00000
  O8 O 0.63072 0.38240 0.09568 1.00000
  O9 O 0.74140 0.93652 0.95913 1.00000
  O10 O 0.67890 0.93206 0.49131 1.00000
  O11 O 0.41519 0.19145 0.27510 1.00000
  O12 O 0.56710 0.02994 0.21915 1.00000
  O13 O 0.35098 0.24622 0.68677 1.00000
  O14 O 0.64574 0.73618 0.31059 1.00000
  O15 O 0.44029 0.97727 0.77837 1.00000
  O16 O 0.58345 0.81347 0.71807 1.00000
  O17 O 0.32703 0.05975 0.51790 1.00000
  O18 O 0.27898 0.08673 0.02992 1.00000
  O19 O 0.38240 0.63072 0.90432 1.00000
  O20 O 0.31478 0.67318 0.36689 1.00000
  O21 O 0.01687 0.96660 0.28637 1.00000
  O22 O 0.19145 0.41519 0.72490 1.00000
  O23 O 0.24622 0.35098 0.31323 1.00000
  O24 O 0.02994 0.56710 0.78085 1.00000
  O25 O 0.05975 0.32703 0.48210 1.00000
  O26 O 0.08673 0.27898 0.97008 1.00000

Get direct link