Cs4Y3(SiO4)4

Alexandria ALEX

Alex-ID: agm010906261 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs4Y3(SiO4)4

Alex-ID

agm010906261

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

468.13

Å³

Cell a

7.0361

Cell b

7.1087

Cell c

10.4127

α angle

103.81

β angle

87.30

γ angle

112.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs4Y3(SiO4)4

4.00 · 14.8%

3.00 · 11.1%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.1287

eV/atom

Formation energy

-2.9798

eV/atom

Corrected total energy

-204.2936

Raw total energy

-193.0570

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0073

DOS at Fermi level

10.2389

Total magnetisation

3.1572

μB

Additional Information

Prototype ID

A3B4C4D16_3_spg2

Decomposition

Cs2O5 Y2SiO5 Cs3Y(SiO3)3 Y2O3

Computed at

2024-06-24 11:34:59.353516

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: agm010906261).

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 agm010906261
data_agm010906261
_cell_length_a     7.03607
_cell_length_b     7.10869
_cell_length_c     10.41266
_cell_angle_alpha  103.81278
_cell_angle_beta   87.29733
_cell_angle_gamma  112.08197
_cell_volume       468.12741
_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 0.77279 0.06467 0.59202 1.00000
  Cs2 Cs 0.22721 0.93533 0.40798 1.00000
  Cs3 Cs 0.85883 0.19218 0.95914 1.00000
  Cs4 Cs 0.14117 0.80782 0.04086 1.00000
  Y1 Y 0.68012 0.46318 0.36379 1.00000
  Y2 Y 0.31988 0.53682 0.63621 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.25583 0.03491 0.75608 1.00000
  Si2 Si 0.74417 0.96509 0.24392 1.00000
  Si3 Si 0.84804 0.62981 0.71152 1.00000
  Si4 Si 0.15196 0.37019 0.28848 1.00000
  O1 O 0.35216 0.15133 0.90572 1.00000
  O2 O 0.64784 0.84867 0.09428 1.00000
  O3 O 0.25943 0.21206 0.67475 1.00000
  O4 O 0.74057 0.78794 0.32525 1.00000
  O5 O 0.36581 0.87830 0.67560 1.00000
  O6 O 0.63419 0.12170 0.32440 1.00000
  O7 O 0.00248 0.88484 0.75852 1.00000
  O8 O 0.99752 0.11516 0.24148 1.00000
  O9 O 0.67309 0.60276 0.59962 1.00000
  O10 O 0.32691 0.39724 0.40038 1.00000
  O11 O 0.98928 0.49962 0.64069 1.00000
  O12 O 0.01072 0.50038 0.35931 1.00000
  O13 O 0.74745 0.55183 0.84278 1.00000
  O14 O 0.25255 0.44817 0.15722 1.00000
  O15 O 0.70336 0.46669 0.15163 1.00000
  O16 O 0.29664 0.53331 0.84837 1.00000

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