K4YTh2(GeO4)4

Alexandria ALEX

Alex-ID: agm010898751 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4YTh2(GeO4)4

Alex-ID

agm010898751

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

470.64

Å³

Cell a

7.1232

Cell b

7.1187

Cell c

10.1418

α angle

99.63

β angle

94.00

γ angle

110.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4YTh2(GeO4)4

4.00 · 14.8%

1.00 · 3.7%

2.00 · 7.4%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0630

eV/atom

Formation energy

-2.7484

eV/atom

Corrected total energy

-197.7228

Raw total energy

-186.4862

Electronic Structure

Indirect band gap

0.0222

Direct band gap

0.0721

DOS at Fermi level

9.3421

Total magnetisation

1.1101

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K4Y2Ge4O13 K4Ge9O20 KO4 K3YGe2O7 ThO2

Computed at

2025-02-25 10:08:28

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: agm010898751).

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 agm010898751
data_agm010898751
_cell_length_a     7.12323
_cell_length_b     7.11867
_cell_length_c     10.14184
_cell_angle_alpha  99.62918
_cell_angle_beta   94.00308
_cell_angle_gamma  110.39886
_cell_volume       470.64102
_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 0.75915 0.04264 0.60794 1.00000
  K2 K 0.24085 0.95736 0.39206 1.00000
  K3 K 0.80399 0.18216 0.97610 1.00000
  K4 K 0.19601 0.81784 0.02390 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.72778 0.47468 0.39038 1.00000
  Th2 Th 0.27222 0.52532 0.60962 1.00000
  Ge1 Ge 0.24164 0.03778 0.74135 1.00000
  Ge2 Ge 0.75836 0.96222 0.25865 1.00000
  Ge3 Ge 0.82739 0.62617 0.73743 1.00000
  Ge4 Ge 0.17261 0.37383 0.26257 1.00000
  O1 O 0.39252 0.16255 0.89458 1.00000
  O2 O 0.60748 0.83745 0.10542 1.00000
  O3 O 0.18947 0.19267 0.63438 1.00000
  O4 O 0.81053 0.80733 0.36562 1.00000
  O5 O 0.33797 0.87315 0.63964 1.00000
  O6 O 0.66203 0.12685 0.36036 1.00000
  O7 O 0.99296 0.89379 0.78384 1.00000
  O8 O 0.00704 0.10621 0.21616 1.00000
  O9 O 0.62750 0.62095 0.61746 1.00000
  O10 O 0.37250 0.37905 0.38254 1.00000
  O11 O 0.92709 0.47850 0.62270 1.00000
  O12 O 0.07291 0.52150 0.37730 1.00000
  O13 O 0.77533 0.54137 0.88515 1.00000
  O14 O 0.22467 0.45863 0.11485 1.00000
  O15 O 0.67121 0.41744 0.16572 1.00000
  O16 O 0.32879 0.58256 0.83428 1.00000

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