K5CaIn5Fe(GeO3)12

Alexandria ALEX

Alex-ID: agm010341653 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

K5CaIn5Fe(GeO3)12

Alex-ID

agm010341653

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

826.32

Å³

Cell a

7.1027

Cell b

7.1027

Cell c

17.0659

α angle

78.63

β angle

101.37

γ angle

95.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5CaIn5Fe(GeO3)12

5.00 · 8.3%

1.00 · 1.7%

5.00 · 8.3%

1.00 · 1.7%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0174

eV/atom

Formation energy

-2.1641

eV/atom

Corrected total energy

-393.5734

Raw total energy

-365.5579

Electronic Structure

Indirect band gap

0.8257

Direct band gap

0.8257

DOS at Fermi level

-0.1741

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABC5D5E12F36_0_spg5

Decomposition

Ca3In2(GeO4)3 K2Fe(GeO3)2 K4Ge9O20 Fe2GeO4 In2O3

Computed at

2025-01-06 15:34:43

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: agm010341653).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010341653
data_agm010341653
_cell_length_a     7.10275
_cell_length_b     7.10275
_cell_length_c     17.06594
_cell_angle_alpha  78.62607
_cell_angle_beta   101.37393
_cell_angle_gamma  95.14050
_cell_volume       826.32321
_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 0.69813 0.68546 0.66192 1.00000
  K2 K 0.30824 0.31143 0.83168 1.00000
  K3 K 0.68604 0.68604 0.00000 1.00000
  K4 K 0.31143 0.30824 0.16832 1.00000
  K5 K 0.68546 0.69813 0.33808 1.00000
  Ca1 Ca 0.31672 0.31672 0.50000 1.00000
  In1 In 0.09543 0.10406 0.66305 1.00000
  In2 In 0.89123 0.89640 0.83152 1.00000
  In3 In 0.10146 0.10146 0.00000 1.00000
  In4 In 0.89640 0.89123 0.16848 1.00000
  In5 In 0.10406 0.09543 0.33695 1.00000
  Fe1 Fe 0.90186 0.90186 0.50000 1.00000
  Ge1 Ge 0.62228 0.20025 0.67570 1.00000
  Ge2 Ge 0.19129 0.62715 0.65093 1.00000
  Ge3 Ge 0.80049 0.37275 0.84530 1.00000
  Ge4 Ge 0.36998 0.80295 0.81862 1.00000
  Ge5 Ge 0.62423 0.19254 0.01353 1.00000
  Ge6 Ge 0.19254 0.62423 0.98647 1.00000
  Ge7 Ge 0.80295 0.36998 0.18138 1.00000
  Ge8 Ge 0.37275 0.80049 0.15470 1.00000
  Ge9 Ge 0.62715 0.19129 0.34907 1.00000
  Ge10 Ge 0.20025 0.62228 0.32430 1.00000
  Ge11 Ge 0.81486 0.38407 0.51017 1.00000
  Ge12 Ge 0.38407 0.81486 0.48983 1.00000
  O1 O 0.33177 0.62249 0.57372 1.00000
  O2 O 0.38520 0.12542 0.63926 1.00000
  O3 O 0.80928 0.03726 0.70351 1.00000
  O4 O 0.04113 0.82327 0.62303 1.00000
  O5 O 0.08543 0.39901 0.67964 1.00000
  O6 O 0.62858 0.33356 0.75506 1.00000
  O7 O 0.36925 0.66989 0.73972 1.00000
  O8 O 0.90225 0.60282 0.81985 1.00000
  O9 O 0.95895 0.18088 0.87227 1.00000
  O10 O 0.17843 0.96277 0.79062 1.00000
  O11 O 0.59835 0.90937 0.84438 1.00000
  O12 O 0.66266 0.36478 0.92357 1.00000
  O13 O 0.33093 0.63116 0.90839 1.00000
  O14 O 0.39441 0.09069 0.98746 1.00000
  O15 O 0.81663 0.03471 0.04085 1.00000
  O16 O 0.03471 0.81663 0.95915 1.00000
  O17 O 0.09069 0.39441 0.01254 1.00000
  O18 O 0.63116 0.33093 0.09161 1.00000
  O19 O 0.36478 0.66266 0.07643 1.00000
  O20 O 0.90937 0.59835 0.15562 1.00000
  O21 O 0.96277 0.17843 0.20938 1.00000
  O22 O 0.18088 0.95895 0.12773 1.00000
  O23 O 0.60282 0.90225 0.18015 1.00000
  O24 O 0.66989 0.36925 0.26028 1.00000
  O25 O 0.33356 0.62858 0.24494 1.00000
  O26 O 0.39901 0.08543 0.32036 1.00000
  O27 O 0.82327 0.04113 0.37697 1.00000
  O28 O 0.03726 0.80928 0.29649 1.00000
  O29 O 0.12542 0.38520 0.36074 1.00000
  O30 O 0.62249 0.33177 0.42628 1.00000
  O31 O 0.36514 0.65688 0.41648 1.00000
  O32 O 0.90791 0.61487 0.48574 1.00000
  O33 O 0.98724 0.20529 0.53458 1.00000
  O34 O 0.20529 0.98724 0.46542 1.00000
  O35 O 0.61487 0.90791 0.51426 1.00000
  O36 O 0.65688 0.36514 0.58352 1.00000

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