K4TmU2(SiO4)4

Alexandria ALEX

Alex-ID: agm010900635 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K4TmU2(SiO4)4

Alex-ID

agm010900635

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

418.94

Å³

Cell a

6.8555

Cell b

6.8713

Cell c

9.7468

α angle

93.36

β angle

100.08

γ angle

110.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4TmU2(SiO4)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

0.0319

eV/atom

Formation energy

-3.2382

eV/atom

Corrected total energy

-219.9100

Raw total energy

-208.6734

Electronic Structure

Indirect band gap

0.0028

Direct band gap

0.0348

DOS at Fermi level

7.2906

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_13_spg2

Decomposition

KUSi2O7 K3TmSi2O7 UO2

Computed at

2025-03-05 12:02:41

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: agm010900635).

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 agm010900635
data_agm010900635
_cell_length_a     6.85551
_cell_length_b     6.87126
_cell_length_c     9.74676
_cell_angle_alpha  93.35876
_cell_angle_beta   100.07601
_cell_angle_gamma  110.79988
_cell_volume       418.93765
_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 0.95141 0.24558 0.38730 1.00000
  K2 K 0.04859 0.75442 0.61270 1.00000
  K3 K 0.82445 0.19219 0.02743 1.00000
  K4 K 0.17555 0.80781 0.97257 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  U1 U 0.52666 0.27624 0.62288 1.00000
  U2 U 0.47334 0.72376 0.37712 1.00000
  Si1 Si 0.96691 0.76207 0.26418 1.00000
  Si2 Si 0.03309 0.23793 0.73582 1.00000
  Si3 Si 0.37202 0.16929 0.26645 1.00000
  Si4 Si 0.62798 0.83071 0.73355 1.00000
  O1 O 0.84081 0.61840 0.11631 1.00000
  O2 O 0.15919 0.38160 0.88369 1.00000
  O3 O 0.81363 0.80344 0.36697 1.00000
  O4 O 0.18637 0.19656 0.63303 1.00000
  O5 O 0.12850 0.66723 0.35997 1.00000
  O6 O 0.87150 0.33277 0.64003 1.00000
  O7 O 0.11575 0.00211 0.22989 1.00000
  O8 O 0.88425 0.99789 0.77011 1.00000
  O9 O 0.38455 0.36899 0.37657 1.00000
  O10 O 0.61545 0.63101 0.62343 1.00000
  O11 O 0.51805 0.06791 0.37007 1.00000
  O12 O 0.48195 0.93209 0.62993 1.00000
  O13 O 0.44499 0.22374 0.12111 1.00000
  O14 O 0.55501 0.77626 0.87889 1.00000
  O15 O 0.58424 0.32649 0.83171 1.00000
  O16 O 0.41576 0.67351 0.16829 1.00000

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