K2Ca4Pu(GeO4)4

Alexandria ALEX

Alex-ID: agm010902765 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2Ca4Pu(GeO4)4

Alex-ID

agm010902765

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

430.96

Å³

Cell a

6.8566

Cell b

6.8589

Cell c

10.0486

α angle

98.21

β angle

94.01

γ angle

111.62

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Ca4Pu(GeO4)4

2.00 · 7.4%

4.00 · 14.8%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0120

eV/atom

Formation energy

-2.7413

eV/atom

Corrected total energy

-196.3596

Raw total energy

-185.1230

Electronic Structure

Indirect band gap

0.3788

Direct band gap

0.3791

DOS at Fermi level

1.3566

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_16_spg2

Decomposition

CaGeO3 K4CaPu3O12 K4Ge9O20 Ca2GeO4

Computed at

2025-01-15 08:36:50

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: agm010902765).

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 agm010902765
data_agm010902765
_cell_length_a     6.85662
_cell_length_b     6.85890
_cell_length_c     10.04856
_cell_angle_alpha  98.20624
_cell_angle_beta   94.00825
_cell_angle_gamma  111.61992
_cell_volume       430.95757
_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 0.68492 0.32636 0.53844 1.00000
  K2 K 0.31508 0.67364 0.46156 1.00000
  Ca1 Ca 0.22316 0.97516 0.89792 1.00000
  Ca2 Ca 0.77684 0.02484 0.10208 1.00000
  Ca3 Ca 0.73787 0.47984 0.92359 1.00000
  Ca4 Ca 0.26213 0.52016 0.07641 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.67554 0.90550 0.77563 1.00000
  Ge2 Ge 0.32446 0.09450 0.22437 1.00000
  Ge3 Ge 0.23839 0.46467 0.76621 1.00000
  Ge4 Ge 0.76161 0.53533 0.23379 1.00000
  O1 O 0.60483 0.09294 0.87764 1.00000
  O2 O 0.39517 0.90706 0.12236 1.00000
  O3 O 0.84978 0.84524 0.88375 1.00000
  O4 O 0.15022 0.15476 0.11625 1.00000
  O5 O 0.72974 0.96917 0.61349 1.00000
  O6 O 0.27026 0.03083 0.38651 1.00000
  O7 O 0.46166 0.65343 0.70974 1.00000
  O8 O 0.53834 0.34657 0.29026 1.00000
  O9 O 0.09744 0.58068 0.87006 1.00000
  O10 O 0.90256 0.41932 0.12994 1.00000
  O11 O 0.10206 0.33572 0.60255 1.00000
  O12 O 0.89794 0.66428 0.39745 1.00000
  O13 O 0.34673 0.34289 0.87761 1.00000
  O14 O 0.65327 0.65711 0.12239 1.00000
  O15 O 0.85836 0.06281 0.35837 1.00000
  O16 O 0.14164 0.93719 0.64163 1.00000

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