Cs2KU2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010757150 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Cs2KU2(Ge2O7)2

Alex-ID

agm010757150

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

416.96

Å³

Cell a

7.4461

Cell b

7.4461

Cell c

7.9873

α angle

90.00

β angle

90.00

γ angle

109.69

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2KU2(Ge2O7)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.0372

eV/atom

Formation energy

-2.6216

eV/atom

Corrected total energy

-173.5736

Raw total energy

-163.7416

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0310

DOS at Fermi level

7.8651

Total magnetisation

3.0032

μB

Additional Information

Prototype ID

AB2C2D4E14_1_spg65

Decomposition

K4Ge9O20 Cs4U(Ge2O5)4 Cs3U2Ge2O11 CsU2O6 Ge

Computed at

2025-01-06 08:20:45

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: agm010757150).

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 agm010757150
data_agm010757150
_cell_length_a     7.44605
_cell_length_b     7.44605
_cell_length_c     7.98733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.68811
_cell_volume       416.95863
_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 0.28267 0.71733 0.50000 1.00000
  Cs2 Cs 0.71733 0.28267 0.50000 1.00000
  K1 K 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.20271 0.20271 0.70679 1.00000
  Ge2 Ge 0.79729 0.79729 0.70679 1.00000
  Ge3 Ge 0.20271 0.20271 0.29321 1.00000
  Ge4 Ge 0.79729 0.79729 0.29321 1.00000
  O1 O 0.24306 0.75694 0.00000 1.00000
  O2 O 0.00000 0.00000 0.32224 1.00000
  O3 O 0.00000 0.00000 0.67776 1.00000
  O4 O 0.75694 0.24306 0.00000 1.00000
  O5 O 0.14976 0.39034 0.19781 1.00000
  O6 O 0.85024 0.60966 0.19781 1.00000
  O7 O 0.39034 0.14976 0.80219 1.00000
  O8 O 0.60966 0.85024 0.80219 1.00000
  O9 O 0.85024 0.60966 0.80219 1.00000
  O10 O 0.14976 0.39034 0.80219 1.00000
  O11 O 0.60966 0.85024 0.19781 1.00000
  O12 O 0.39034 0.14976 0.19781 1.00000
  O13 O 0.71290 0.71290 0.50000 1.00000
  O14 O 0.28710 0.28710 0.50000 1.00000

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