K4La2U(GeO4)4

Alexandria ALEX

Alex-ID: agm010902076 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4La2U(GeO4)4

Alex-ID

agm010902076

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

475.87

Å³

Cell a

7.1530

Cell b

7.1827

Cell c

10.1727

α angle

93.88

β angle

99.27

γ angle

111.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4La2U(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

-2.7849

eV/atom

Corrected total energy

-198.5441

Raw total energy

-187.3075

Electronic Structure

Indirect band gap

2.0352

Direct band gap

2.0352

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K4La2U(GeO4)4

Computed at

2024-08-25 00:01:36.762887

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: agm010902076).

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 agm010902076
data_agm010902076
_cell_length_a     7.15297
_cell_length_b     7.18273
_cell_length_c     10.17270
_cell_angle_alpha  93.88317
_cell_angle_beta   99.26908
_cell_angle_gamma  111.34767
_cell_volume       475.87463
_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 0.96197 0.24266 0.40209 1.00000
  K2 K 0.03803 0.75734 0.59791 1.00000
  K3 K 0.83144 0.19445 0.03266 1.00000
  K4 K 0.16856 0.80555 0.96734 1.00000
  La1 La 0.52163 0.27132 0.60221 1.00000
  La2 La 0.47837 0.72868 0.39779 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.96370 0.76264 0.26038 1.00000
  Ge2 Ge 0.03630 0.23736 0.73962 1.00000
  Ge3 Ge 0.37488 0.17249 0.26384 1.00000
  Ge4 Ge 0.62512 0.82751 0.73616 1.00000
  O1 O 0.82622 0.61563 0.10115 1.00000
  O2 O 0.17378 0.38437 0.89885 1.00000
  O3 O 0.81512 0.82142 0.36395 1.00000
  O4 O 0.18488 0.17858 0.63605 1.00000
  O5 O 0.11861 0.65165 0.34681 1.00000
  O6 O 0.88139 0.34835 0.65319 1.00000
  O7 O 0.11222 0.99807 0.20113 1.00000
  O8 O 0.88778 0.00193 0.79887 1.00000
  O9 O 0.37158 0.36697 0.37783 1.00000
  O10 O 0.62842 0.63303 0.62217 1.00000
  O11 O 0.52683 0.07410 0.36826 1.00000
  O12 O 0.47317 0.92590 0.63174 1.00000
  O13 O 0.45998 0.23404 0.11251 1.00000
  O14 O 0.54002 0.76596 0.88749 1.00000
  O15 O 0.57047 0.36010 0.86290 1.00000
  O16 O 0.42953 0.63990 0.13710 1.00000

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