K2Ca4U(SiO4)4

Alexandria ALEX

Alex-ID: agm005279544 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2Ca4U(SiO4)4

Alex-ID

agm005279544

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

404.84

Å³

Cell a

6.7252

Cell b

6.7601

Cell c

9.8070

α angle

98.50

β angle

93.42

γ angle

112.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Ca4U(SiO4)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

0.0032

eV/atom

Formation energy

-3.3516

eV/atom

Corrected total energy

-213.0177

Raw total energy

-201.7810

Electronic Structure

Indirect band gap

1.9792

Direct band gap

1.9800

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_16_spg2

Decomposition

K4CaU3O12 K2Ca2(SiO3)3 CaSiO3

Computed at

2023-05-11 02:52:13.707311

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: agm005279544).

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 agm005279544
data_agm005279544
_cell_length_a     6.72515
_cell_length_b     6.76005
_cell_length_c     9.80698
_cell_angle_alpha  98.50106
_cell_angle_beta   93.42160
_cell_angle_gamma  112.25114
_cell_volume       404.84293
_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 0.67340 0.31940 0.53957 1.00000
  K2 K 0.32660 0.68060 0.46043 1.00000
  Ca1 Ca 0.22520 0.96933 0.88759 1.00000
  Ca2 Ca 0.77480 0.03067 0.11241 1.00000
  Ca3 Ca 0.74133 0.48278 0.92662 1.00000
  Ca4 Ca 0.25867 0.51722 0.07338 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.67388 0.91362 0.78715 1.00000
  Si2 Si 0.32612 0.08638 0.21285 1.00000
  Si3 Si 0.24671 0.47726 0.76613 1.00000
  Si4 Si 0.75329 0.52274 0.23387 1.00000
  O1 O 0.62285 0.10180 0.88459 1.00000
  O2 O 0.37715 0.89820 0.11541 1.00000
  O3 O 0.83820 0.84391 0.87937 1.00000
  O4 O 0.16180 0.15609 0.12063 1.00000
  O5 O 0.74423 0.97549 0.63562 1.00000
  O6 O 0.25577 0.02451 0.36438 1.00000
  O7 O 0.44334 0.69777 0.73539 1.00000
  O8 O 0.55666 0.30223 0.26461 1.00000
  O9 O 0.08534 0.55709 0.85688 1.00000
  O10 O 0.91466 0.44291 0.14312 1.00000
  O11 O 0.14159 0.34518 0.60720 1.00000
  O12 O 0.85841 0.65482 0.39280 1.00000
  O13 O 0.35293 0.35548 0.86264 1.00000
  O14 O 0.64707 0.64452 0.13736 1.00000
  O15 O 0.84175 0.07403 0.36471 1.00000
  O16 O 0.15825 0.92597 0.63529 1.00000

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