K4Y2U(GeO4)4

Alexandria ALEX

Alex-ID: agm010894615 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4Y2U(GeO4)4

Alex-ID

agm010894615

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

445.31

Å³

Cell a

6.9671

Cell b

6.9747

Cell c

9.9792

α angle

98.92

β angle

94.50

γ angle

110.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4Y2U(GeO4)4

4.00 · 14.8%

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.7807

eV/atom

Corrected total energy

-201.5039

Raw total energy

-190.2673

Electronic Structure

Indirect band gap

2.0389

Direct band gap

2.0389

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K4Y2U(GeO4)4

Computed at

2024-11-02 09:43:50.958334

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: agm010894615).

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 agm010894615
data_agm010894615
_cell_length_a     6.96711
_cell_length_b     6.97468
_cell_length_c     9.97915
_cell_angle_alpha  98.91892
_cell_angle_beta   94.49521
_cell_angle_gamma  110.10565
_cell_volume       445.30964
_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 0.75618 0.04144 0.60208 1.00000
  K2 K 0.24382 0.95856 0.39792 1.00000
  K3 K 0.81062 0.16492 0.96504 1.00000
  K4 K 0.18938 0.83508 0.03496 1.00000
  Y1 Y 0.72751 0.48064 0.40324 1.00000
  Y2 Y 0.27249 0.51936 0.59676 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.24015 0.03542 0.73488 1.00000
  Ge2 Ge 0.75985 0.96458 0.26512 1.00000
  Ge3 Ge 0.82964 0.62394 0.73412 1.00000
  Ge4 Ge 0.17036 0.37606 0.26588 1.00000
  O1 O 0.39128 0.16911 0.89769 1.00000
  O2 O 0.60872 0.83089 0.10231 1.00000
  O3 O 0.18868 0.19344 0.62913 1.00000
  O4 O 0.81132 0.80656 0.37087 1.00000
  O5 O 0.34628 0.86735 0.64852 1.00000
  O6 O 0.65372 0.13265 0.35148 1.00000
  O7 O 0.99481 0.89556 0.79302 1.00000
  O8 O 0.00519 0.10444 0.20698 1.00000
  O9 O 0.62393 0.61417 0.61601 1.00000
  O10 O 0.37607 0.38583 0.38399 1.00000
  O11 O 0.93573 0.47600 0.62609 1.00000
  O12 O 0.06427 0.52400 0.37391 1.00000
  O13 O 0.77761 0.54160 0.89081 1.00000
  O14 O 0.22239 0.45840 0.10919 1.00000
  O15 O 0.64077 0.43182 0.14563 1.00000
  O16 O 0.35923 0.56818 0.85437 1.00000

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