K2Ca4U(GeO4)4

Alexandria ALEX

Alex-ID: agm010900698 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2Ca4U(GeO4)4

Alex-ID

agm010900698

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

433.82

Å³

Cell a

6.8717

Cell b

6.8760

Cell c

10.0627

α angle

98.06

β angle

94.13

γ angle

111.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Ca4U(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

0.0147

eV/atom

Formation energy

-2.8260

eV/atom

Corrected total energy

-195.6032

Raw total energy

-184.3666

Electronic Structure

Indirect band gap

2.1335

Direct band gap

2.1339

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_16_spg2

Decomposition

CaGeO3 K4Ge9O20 Ca2GeO4 K4CaU3O12

Computed at

2024-08-24 23:46:58.346645

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: agm010900698).

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 agm010900698
data_agm010900698
_cell_length_a     6.87174
_cell_length_b     6.87597
_cell_length_c     10.06271
_cell_angle_alpha  98.06119
_cell_angle_beta   94.12955
_cell_angle_gamma  111.57390
_cell_volume       433.82348
_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 0.68405 0.32501 0.53774 1.00000
  K2 K 0.31595 0.67499 0.46226 1.00000
  Ca1 Ca 0.22152 0.97545 0.89394 1.00000
  Ca2 Ca 0.77848 0.02455 0.10606 1.00000
  Ca3 Ca 0.73792 0.48076 0.92441 1.00000
  Ca4 Ca 0.26208 0.51924 0.07559 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.67408 0.90814 0.77842 1.00000
  Ge2 Ge 0.32592 0.09186 0.22158 1.00000
  Ge3 Ge 0.23848 0.46830 0.76639 1.00000
  Ge4 Ge 0.76152 0.53170 0.23361 1.00000
  O1 O 0.60493 0.09647 0.87900 1.00000
  O2 O 0.39507 0.90353 0.12100 1.00000
  O3 O 0.84761 0.84552 0.88527 1.00000
  O4 O 0.15239 0.15448 0.11473 1.00000
  O5 O 0.73423 0.97135 0.61713 1.00000
  O6 O 0.26577 0.02865 0.38287 1.00000
  O7 O 0.45915 0.65947 0.71084 1.00000
  O8 O 0.54085 0.34053 0.28916 1.00000
  O9 O 0.09470 0.58002 0.86925 1.00000
  O10 O 0.90530 0.41998 0.13075 1.00000
  O11 O 0.10652 0.33642 0.60258 1.00000
  O12 O 0.89348 0.66358 0.39742 1.00000
  O13 O 0.34732 0.34587 0.87683 1.00000
  O14 O 0.65268 0.65413 0.12317 1.00000
  O15 O 0.85329 0.06545 0.35681 1.00000
  O16 O 0.14671 0.93455 0.64319 1.00000

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