Cs4Al3(SiO4)3

Alexandria ALEX

Alex-ID: agm079167396 · Space group: P-43n (#218)

Alexandria Database API

Basic Information

Formula

Cs4Al3(SiO4)3

Alex-ID

agm079167396

Elements

Sites

Space group

P-43n (#218)

Crystal system

cubic

Volume

859.30

Å³

Cell a

9.5071

Cell b

9.5071

Cell c

9.5071

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs4Al3(SiO4)3

8.00 · 18.2%

6.00 · 13.6%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.0690

eV/atom

Formation energy

-2.9825

eV/atom

Corrected total energy

-312.0887

Raw total energy

-295.2337

Electronic Structure

Indirect band gap

0.0074

Direct band gap

0.0964

DOS at Fermi level

5.3279

Total magnetisation

1.2437

μB

Additional Information

Prototype ID

A3B3C4D12_15_spg218

Decomposition

CsAlSiO4 Cs

Computed at

2025-01-09 19:32:54

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: agm079167396).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm079167396
data_agm079167396
_cell_length_a     9.50710
_cell_length_b     9.50710
_cell_length_c     9.50710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       859.29819
_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 0.66392 0.66392 0.66392 1.00000
  Cs2 Cs 0.16392 0.83608 0.83608 1.00000
  Cs3 Cs 0.33608 0.33608 0.66392 1.00000
  Cs4 Cs 0.83608 0.16392 0.83608 1.00000
  Cs5 Cs 0.66392 0.33608 0.33608 1.00000
  Cs6 Cs 0.16392 0.16392 0.16392 1.00000
  Cs7 Cs 0.33608 0.66392 0.33608 1.00000
  Cs8 Cs 0.83608 0.83608 0.16392 1.00000
  Al1 Al 0.50000 0.00000 0.75000 1.00000
  Al2 Al 0.50000 0.00000 0.25000 1.00000
  Al3 Al 0.75000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.00000 1.00000
  Al5 Al 0.00000 0.75000 0.50000 1.00000
  Al6 Al 0.00000 0.25000 0.50000 1.00000
  Si1 Si 0.50000 0.75000 0.00000 1.00000
  Si2 Si 0.25000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.25000 0.00000 1.00000
  Si4 Si 0.75000 0.00000 0.50000 1.00000
  Si5 Si 0.00000 0.50000 0.75000 1.00000
  Si6 Si 0.00000 0.50000 0.25000 1.00000
  O1 O 0.65158 0.01187 0.35797 1.00000
  O2 O 0.51187 0.84842 0.14203 1.00000
  O3 O 0.34842 0.98813 0.35797 1.00000
  O4 O 0.48813 0.15158 0.14203 1.00000
  O5 O 0.65158 0.98813 0.64203 1.00000
  O6 O 0.51187 0.15158 0.85797 1.00000
  O7 O 0.34842 0.01187 0.64203 1.00000
  O8 O 0.48813 0.84842 0.85797 1.00000
  O9 O 0.35797 0.65158 0.01187 1.00000
  O10 O 0.14203 0.51187 0.84842 1.00000
  O11 O 0.35797 0.34842 0.98813 1.00000
  O12 O 0.14203 0.48813 0.15158 1.00000
  O13 O 0.64203 0.65158 0.98813 1.00000
  O14 O 0.85797 0.51187 0.15158 1.00000
  O15 O 0.64203 0.34842 0.01187 1.00000
  O16 O 0.85797 0.48813 0.84842 1.00000
  O17 O 0.01187 0.35797 0.65158 1.00000
  O18 O 0.84842 0.14203 0.51187 1.00000
  O19 O 0.98813 0.35797 0.34842 1.00000
  O20 O 0.15158 0.14203 0.48813 1.00000
  O21 O 0.98813 0.64203 0.65158 1.00000
  O22 O 0.15158 0.85797 0.51187 1.00000
  O23 O 0.01187 0.64203 0.34842 1.00000
  O24 O 0.84842 0.85797 0.48813 1.00000

Get direct link