K8Al3In3Ge6(ClO12)2

Alexandria ALEX

Alex-ID: agm010223409 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula

K8Al3In3Ge6(ClO12)2

Alex-ID

agm010223409

Elements

Sites

Space group

R3 (#146)

Crystal system

trigonal

Volume

936.37

Å³

Cell a

9.7820

Cell b

9.7836

Cell c

9.7857

α angle

90.59

β angle

90.59

γ angle

90.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K8Al3In3Ge6(ClO12)2

8.00 · 17.4%

3.00 · 6.5%

6.00 · 13.0%

2.00 · 4.3%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.0245

eV/atom

Formation energy

-2.3534

eV/atom

Corrected total energy

-285.8275

Raw total energy

-268.9725

Electronic Structure

Indirect band gap

3.1076

Direct band gap

3.1076

DOS at Fermi level

0.0000

Total magnetisation

0.3552

μB

Additional Information

Prototype ID

A2B3C3D6E8F24_0_spg146

Decomposition

K2Ge2O5 KAlGeO4 In2O3 KCl

Computed at

2024-12-24 19:22:16

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: agm010223409).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010223409
data_agm010223409
_cell_length_a     9.78197
_cell_length_b     9.78362
_cell_length_c     9.78572
_cell_angle_alpha  90.59093
_cell_angle_beta   90.59298
_cell_angle_gamma  90.59261
_cell_volume       936.37209
_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 0.31393 0.31411 0.31388 1.00000
  K2 K 0.68356 0.65229 0.32231 1.00000
  K3 K 0.32255 0.68363 0.65226 1.00000
  K4 K 0.65212 0.32249 0.68362 1.00000
  K5 K 0.83641 0.20117 0.16422 1.00000
  K6 K 0.20119 0.16419 0.83628 1.00000
  K7 K 0.82794 0.82797 0.82781 1.00000
  K8 K 0.16428 0.83618 0.20136 1.00000
  Al1 Al 0.00316 0.75046 0.51459 1.00000
  Al2 Al 0.75053 0.51466 0.00306 1.00000
  Al3 Al 0.51468 0.00313 0.75053 1.00000
  In1 In 0.49849 0.98942 0.24894 1.00000
  In2 In 0.98925 0.24891 0.49855 1.00000
  In3 In 0.24888 0.49851 0.98931 1.00000
  Ge1 Ge 0.00047 0.51466 0.25109 1.00000
  Ge2 Ge 0.51476 0.25105 0.00043 1.00000
  Ge3 Ge 0.25110 0.00050 0.51474 1.00000
  Ge4 Ge 0.50339 0.74915 0.98337 1.00000
  Ge5 Ge 0.74902 0.98333 0.50345 1.00000
  Ge6 Ge 0.98332 0.50342 0.74903 1.00000
  Cl1 Cl 0.48986 0.48985 0.48977 1.00000
  Cl2 Cl 0.00588 0.00564 0.00589 1.00000
  O1 O 0.04288 0.35546 0.32441 1.00000
  O2 O 0.35555 0.32437 0.04293 1.00000
  O3 O 0.32436 0.04312 0.35557 1.00000
  O4 O 0.96614 0.65065 0.36589 1.00000
  O5 O 0.65102 0.66096 0.03809 1.00000
  O6 O 0.64042 0.90821 0.37821 1.00000
  O7 O 0.03813 0.65102 0.66091 1.00000
  O8 O 0.37792 0.64076 0.90827 1.00000
  O9 O 0.36596 0.96613 0.65068 1.00000
  O10 O 0.90816 0.37805 0.64063 1.00000
  O11 O 0.65075 0.36590 0.96604 1.00000
  O12 O 0.66106 0.03807 0.65115 1.00000
  O13 O 0.56841 0.15706 0.14462 1.00000
  O14 O 0.84909 0.48494 0.15344 1.00000
  O15 O 0.83006 0.12644 0.42957 1.00000
  O16 O 0.48490 0.15346 0.84908 1.00000
  O17 O 0.12642 0.42958 0.83015 1.00000
  O18 O 0.15702 0.14466 0.56841 1.00000
  O19 O 0.55403 0.86179 0.85324 1.00000
  O20 O 0.85319 0.55407 0.86169 1.00000
  O21 O 0.86173 0.85314 0.55392 1.00000
  O22 O 0.42960 0.83025 0.12646 1.00000
  O23 O 0.14485 0.56815 0.15724 1.00000
  O24 O 0.15357 0.84903 0.48492 1.00000

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