K2Cu(Ge2O5)2

Alexandria ALEX

Alex-ID: agm020029341 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

K2Cu(Ge2O5)2

Alex-ID

agm020029341

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

1,107.58

Å³

Cell a

11.5491

Cell b

8.6593

Cell c

11.8346

α angle

90.00

β angle

110.64

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Cu(Ge2O5)2

8.00 · 11.8%

4.00 · 5.9%

16.00 · 23.5%

40.00 · 58.8%

Energy & Stability

Energy above hull

0.0344

eV/atom

Formation energy

-1.9985

eV/atom

Corrected total energy

-433.5634

Raw total energy

-405.4717

Electronic Structure

Indirect band gap

0.8157

Direct band gap

0.8183

DOS at Fermi level

-0.5096

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C4D10_7_spg11

Decomposition

CuO K2Ge2O5 K4Ge9O20

Computed at

2025-04-02 14:15:37

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: agm020029341).

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 agm020029341
data_agm020029341
_cell_length_a     11.54907
_cell_length_b     8.65925
_cell_length_c     11.83462
_cell_angle_alpha  90.00000
_cell_angle_beta   110.63793
_cell_angle_gamma  90.00000
_cell_volume       1107.58472
_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 0.08838 0.75000 0.58974 1.00000
  K2 K 0.43576 0.25000 0.06062 1.00000
  K3 K 0.52003 0.25000 0.45276 1.00000
  K4 K 0.47997 0.75000 0.54724 1.00000
  K5 K 0.91162 0.25000 0.41026 1.00000
  K6 K 0.95320 0.75000 0.96720 1.00000
  K7 K 0.56424 0.75000 0.93938 1.00000
  K8 K 0.04680 0.25000 0.03280 1.00000
  Cu1 Cu 0.71166 0.50720 0.78698 1.00000
  Cu2 Cu 0.28834 0.49280 0.21302 1.00000
  Cu3 Cu 0.71166 0.99280 0.78698 1.00000
  Cu4 Cu 0.28834 0.00720 0.21302 1.00000
  Ge1 Ge 0.98809 0.06468 0.75540 1.00000
  Ge2 Ge 0.58969 0.55658 0.26423 1.00000
  Ge3 Ge 0.25907 0.55734 0.91432 1.00000
  Ge4 Ge 0.98809 0.43532 0.75540 1.00000
  Ge5 Ge 0.74093 0.44266 0.08568 1.00000
  Ge6 Ge 0.22546 0.05682 0.46203 1.00000
  Ge7 Ge 0.22546 0.44318 0.46203 1.00000
  Ge8 Ge 0.77454 0.94318 0.53797 1.00000
  Ge9 Ge 0.01191 0.93532 0.24460 1.00000
  Ge10 Ge 0.74093 0.05734 0.08568 1.00000
  Ge11 Ge 0.41031 0.05658 0.73577 1.00000
  Ge12 Ge 0.01191 0.56468 0.24460 1.00000
  Ge13 Ge 0.25907 0.94266 0.91432 1.00000
  Ge14 Ge 0.77454 0.55682 0.53797 1.00000
  Ge15 Ge 0.58969 0.94342 0.26423 1.00000
  Ge16 Ge 0.41031 0.44342 0.73577 1.00000
  O1 O 0.71877 0.01874 0.38751 1.00000
  O2 O 0.28123 0.98126 0.61249 1.00000
  O3 O 0.53790 0.55675 0.75305 1.00000
  O4 O 0.11356 0.92980 0.79248 1.00000
  O5 O 0.56612 0.75000 0.30354 1.00000
  O6 O 0.24892 0.46269 0.03811 1.00000
  O7 O 0.24892 0.03731 0.03811 1.00000
  O8 O 0.36767 0.04960 0.86673 1.00000
  O9 O 0.71877 0.48126 0.38751 1.00000
  O10 O 0.53790 0.94325 0.75305 1.00000
  O11 O 0.75108 0.96269 0.96189 1.00000
  O12 O 0.67084 0.97831 0.61044 1.00000
  O13 O 0.88644 0.07020 0.20752 1.00000
  O14 O 0.89066 0.02238 0.83335 1.00000
  O15 O 0.89066 0.47762 0.83335 1.00000
  O16 O 0.91803 0.45177 0.59485 1.00000
  O17 O 0.16994 0.25000 0.46159 1.00000
  O18 O 0.10934 0.52238 0.16665 1.00000
  O19 O 0.10934 0.97762 0.16665 1.00000
  O20 O 0.63233 0.95040 0.13327 1.00000
  O21 O 0.93976 0.75000 0.20970 1.00000
  O22 O 0.36767 0.45040 0.86673 1.00000
  O23 O 0.46210 0.44325 0.24695 1.00000
  O24 O 0.11356 0.57020 0.79248 1.00000
  O25 O 0.75108 0.53731 0.96189 1.00000
  O26 O 0.91803 0.04823 0.59485 1.00000
  O27 O 0.32916 0.02169 0.38956 1.00000
  O28 O 0.43388 0.25000 0.69646 1.00000
  O29 O 0.32035 0.75000 0.93466 1.00000
  O30 O 0.08197 0.54823 0.40515 1.00000
  O31 O 0.06024 0.25000 0.79030 1.00000
  O32 O 0.28123 0.51874 0.61249 1.00000
  O33 O 0.46210 0.05675 0.24695 1.00000
  O34 O 0.67084 0.52169 0.61044 1.00000
  O35 O 0.32916 0.47831 0.38956 1.00000
  O36 O 0.83006 0.75000 0.53841 1.00000
  O37 O 0.63233 0.54960 0.13327 1.00000
  O38 O 0.88644 0.42980 0.20752 1.00000
  O39 O 0.08197 0.95177 0.40515 1.00000
  O40 O 0.67965 0.25000 0.06534 1.00000

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