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Cs4YU2(SiO4)4

Alexandria ALEX

Alex-ID: agm010902902 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs4YU2(SiO4)4
Alex-ID
agm010902902
Elements
5
Sites
27
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
505.67
ų
Cell a
6.9329
Å
Cell b
6.9329
Å
Cell c
11.8935
Å
α angle
76.24
°
β angle
103.76
°
γ angle
112.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4YU2(SiO4)4
Cs
4.00 · 14.8%
Y
1.00 · 3.7%
U
2.00 · 7.4%
Si
4.00 · 14.8%
O
16.00 · 59.3%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-3.2009
eV/atom
Corrected total energy
-219.9130
eV
Raw total energy
-208.6763
eV

Electronic Structure

Indirect band gap
0.7225
eV
Direct band gap
0.7225
eV
DOS at Fermi level
-0.6159
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C4D4E16_19_spg12

Decomposition

Cs3Y(SiO3)3 YU7O16 YU3O8 Cs4U3Si4O17

Computed at

2025-02-27 20:22:48

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: agm010902902).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010902902
data_agm010902902
_cell_length_a     6.93290
_cell_length_b     6.93290
_cell_length_c     11.89351
_cell_angle_alpha  76.24305
_cell_angle_beta   103.75695
_cell_angle_gamma  112.62359
_cell_volume       505.66549
_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
  Cs1 Cs 0.82066 0.17934 0.97698 1.00000
  Cs2 Cs 0.17934 0.82066 0.02302 1.00000
  Cs3 Cs 0.84441 0.15559 0.56695 1.00000
  Cs4 Cs 0.15559 0.84441 0.43305 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  U1 U 0.56183 0.43817 0.19419 1.00000
  U2 U 0.43817 0.56183 0.80581 1.00000
  Si1 Si 0.35478 0.05338 0.73804 1.00000
  Si2 Si 0.64522 0.94662 0.26196 1.00000
  Si3 Si 0.94662 0.64522 0.73804 1.00000
  Si4 Si 0.05338 0.35478 0.26196 1.00000
  O1 O 0.41446 0.17045 0.61073 1.00000
  O2 O 0.58554 0.82955 0.38927 1.00000
  O3 O 0.38465 0.22286 0.82515 1.00000
  O4 O 0.61535 0.77714 0.17485 1.00000
  O5 O 0.49055 0.89539 0.81028 1.00000
  O6 O 0.50945 0.10461 0.18972 1.00000
  O7 O 0.09999 0.90001 0.72847 1.00000
  O8 O 0.90001 0.09999 0.27153 1.00000
  O9 O 0.77714 0.61535 0.82515 1.00000
  O10 O 0.22286 0.38465 0.17485 1.00000
  O11 O 0.10461 0.50945 0.81028 1.00000
  O12 O 0.89539 0.49055 0.18972 1.00000
  O13 O 0.82955 0.58554 0.61073 1.00000
  O14 O 0.17045 0.41446 0.38927 1.00000
  O15 O 0.60681 0.39319 0.36552 1.00000
  O16 O 0.39319 0.60681 0.63448 1.00000
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