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KCd3InGe3(O5F)2

Alexandria ALEX

Alex-ID: agm010319781 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KCd3InGe3(O5F)2
Alex-ID
agm010319781
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
320.78
ų
Cell a
5.8079
Å
Cell b
5.8125
Å
Cell c
11.1485
Å
α angle
85.35
°
β angle
100.49
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd3InGe3(O5F)2
K
1.00 · 5.0%
Cd
3.00 · 15.0%
In
1.00 · 5.0%
Ge
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-2.0290
eV/atom
Corrected total energy
-113.4983
eV
Raw total energy
-106.4754
eV

Electronic Structure

Indirect band gap
1.6018
eV
Direct band gap
1.6479
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3E3F10_0_spg1

Decomposition

In2Ge2O7 Cd5Ge2(O4F)2 K4Ge9O20 Cd2GeO4 K3InF6

Computed at

2025-01-13 12:38:37

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: agm010319781).

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 agm010319781
data_agm010319781
_cell_length_a     5.80788
_cell_length_b     5.81251
_cell_length_c     11.14849
_cell_angle_alpha  85.35048
_cell_angle_beta   100.49395
_cell_angle_gamma  119.90192
_cell_volume       320.77679
_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 0.50456 0.00582 0.98547 1.00000
  Cd1 Cd 0.33689 0.66256 0.50594 1.00000
  Cd2 Cd 0.66758 0.33778 0.50158 1.00000
  Cd3 Cd 0.98942 0.99362 0.50060 1.00000
  In1 In 0.09730 0.33327 0.78599 1.00000
  Ge1 Ge 0.76659 0.66869 0.78862 1.00000
  Ge2 Ge 0.90867 0.66957 0.22200 1.00000
  Ge3 Ge 0.24304 0.33361 0.22282 1.00000
  O1 O 0.82383 0.40587 0.84524 1.00000
  O2 O 0.48363 0.63253 0.84348 1.00000
  O3 O 0.06224 0.50818 0.16168 1.00000
  O4 O 0.55223 0.48870 0.15944 1.00000
  O5 O 0.02913 0.32969 0.59675 1.00000
  O6 O 0.70987 0.66832 0.62179 1.00000
  O7 O 0.96161 0.67350 0.38174 1.00000
  O8 O 0.29735 0.32999 0.38235 1.00000
  O9 O 0.04984 0.97076 0.84635 1.00000
  O10 O 0.04064 0.00020 0.15883 1.00000
  F1 F 0.36893 0.00312 0.60652 1.00000
  F2 F 0.60665 0.98421 0.38281 1.00000
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