CsKCu(Ge2O5)2

Alexandria ALEX

Alex-ID: agm011013571 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CsKCu(Ge2O5)2

Alex-ID

agm011013571

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

590.95

Å³

Cell a

7.5263

Cell b

8.9030

Cell c

10.5339

α angle

106.97

β angle

101.55

γ angle

111.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsKCu(Ge2O5)2

2.00 · 5.9%

8.00 · 23.5%

20.00 · 58.8%

Energy & Stability

Energy above hull

0.0343

eV/atom

Formation energy

-1.9862

eV/atom

Corrected total energy

-215.8718

Raw total energy

-201.8260

Electronic Structure

Indirect band gap

0.8514

Direct band gap

0.8926

DOS at Fermi level

-0.2299

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

ABCD4E10_0_spg2

Decomposition

Cs2Ge7O15 Cs6Ge10O23 K4Ge9O20 CuO

Computed at

2025-02-25 09:54:26

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: agm011013571).

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 agm011013571
data_agm011013571
_cell_length_a     7.52628
_cell_length_b     8.90304
_cell_length_c     10.53388
_cell_angle_alpha  106.97341
_cell_angle_beta   101.55140
_cell_angle_gamma  111.24960
_cell_volume       590.94968
_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
  Cs1 Cs 0.34010 0.67388 0.49994 1.00000
  Cs2 Cs 0.65990 0.32612 0.50006 1.00000
  K1 K 0.73328 0.75626 0.90712 1.00000
  K2 K 0.26672 0.24374 0.09288 1.00000
  Cu1 Cu 0.76488 0.24155 0.08811 1.00000
  Cu2 Cu 0.23512 0.75845 0.91189 1.00000
  Ge1 Ge 0.99905 0.16263 0.35053 1.00000
  Ge2 Ge 0.00095 0.83737 0.64947 1.00000
  Ge3 Ge 0.46266 0.17850 0.77704 1.00000
  Ge4 Ge 0.53734 0.82150 0.22296 1.00000
  Ge5 Ge 0.22798 0.39909 0.71417 1.00000
  Ge6 Ge 0.77202 0.60091 0.28583 1.00000
  Ge7 Ge 0.14512 0.87325 0.21222 1.00000
  Ge8 Ge 0.85488 0.12675 0.78778 1.00000
  O1 O 0.51623 0.20171 0.94974 1.00000
  O2 O 0.48377 0.79829 0.05026 1.00000
  O3 O 0.09292 0.31916 0.52941 1.00000
  O4 O 0.90708 0.68084 0.47059 1.00000
  O5 O 0.23506 0.99039 0.65377 1.00000
  O6 O 0.76494 0.00961 0.34623 1.00000
  O7 O 0.85769 0.11583 0.94925 1.00000
  O8 O 0.14231 0.88417 0.05075 1.00000
  O9 O 0.99816 0.27117 0.23873 1.00000
  O10 O 0.00184 0.72883 0.76127 1.00000
  O11 O 0.64916 0.15555 0.70024 1.00000
  O12 O 0.35084 0.84445 0.29976 1.00000
  O13 O 0.68553 0.37607 0.22930 1.00000
  O14 O 0.31447 0.62393 0.77070 1.00000
  O15 O 0.55111 0.63948 0.25960 1.00000
  O16 O 0.44889 0.36052 0.74040 1.00000
  O17 O 0.90992 0.69923 0.18837 1.00000
  O18 O 0.09008 0.30077 0.81163 1.00000
  O19 O 0.82104 0.92472 0.66077 1.00000
  O20 O 0.17896 0.07528 0.33923 1.00000

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