K4LaCe2(GeO4)4

Alexandria ALEX

Alex-ID: agm010902411 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4LaCe2(GeO4)4

Alex-ID

agm010902411

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

468.00

Å³

Cell a

7.0831

Cell b

7.0691

Cell c

10.1734

α angle

94.98

β angle

98.58

γ angle

110.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4LaCe2(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

0.0629

eV/atom

Formation energy

-2.6482

eV/atom

Corrected total energy

-190.5057

Raw total energy

-179.2690

Electronic Structure

Indirect band gap

0.1054

Direct band gap

0.1530

DOS at Fermi level

12.9572

Total magnetisation

1.1772

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

K2CeGe2O7 K3LaGe2O7 CeO2 La2Ge2O7 KO4

Computed at

2025-01-07 18:22:36

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: agm010902411).

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 agm010902411
data_agm010902411
_cell_length_a     7.08313
_cell_length_b     7.06910
_cell_length_c     10.17345
_cell_angle_alpha  94.98084
_cell_angle_beta   98.58078
_cell_angle_gamma  110.02436
_cell_volume       468.00318
_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 0.95850 0.24087 0.39078 1.00000
  K2 K 0.04150 0.75913 0.60922 1.00000
  K3 K 0.82204 0.19214 0.02254 1.00000
  K4 K 0.17796 0.80786 0.97746 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.52252 0.27659 0.60995 1.00000
  Ce2 Ce 0.47748 0.72341 0.39005 1.00000
  Ge1 Ge 0.97212 0.75416 0.26717 1.00000
  Ge2 Ge 0.02788 0.24584 0.73283 1.00000
  Ge3 Ge 0.38053 0.16456 0.26763 1.00000
  Ge4 Ge 0.61947 0.83544 0.73237 1.00000
  O1 O 0.85295 0.60248 0.11262 1.00000
  O2 O 0.14705 0.39752 0.88738 1.00000
  O3 O 0.80643 0.80051 0.37072 1.00000
  O4 O 0.19357 0.19949 0.62928 1.00000
  O5 O 0.13593 0.66052 0.36884 1.00000
  O6 O 0.86407 0.33948 0.63116 1.00000
  O7 O 0.11031 0.00397 0.22428 1.00000
  O8 O 0.88969 0.99603 0.77572 1.00000
  O9 O 0.39030 0.37320 0.38423 1.00000
  O10 O 0.60970 0.62680 0.61577 1.00000
  O11 O 0.52719 0.06438 0.37903 1.00000
  O12 O 0.47281 0.93562 0.62097 1.00000
  O13 O 0.45762 0.20556 0.11561 1.00000
  O14 O 0.54238 0.79444 0.88439 1.00000
  O15 O 0.58420 0.33333 0.82219 1.00000
  O16 O 0.41580 0.66667 0.17781 1.00000

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