NaY3Si2(O4F)2

Alexandria ALEX

Alex-ID: agm010744517 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

NaY3Si2(O4F)2

Alex-ID

agm010744517

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

404.00

Å³

Cell a

9.2992

Cell b

9.2992

Cell c

11.7609

α angle

51.81

β angle

51.81

γ angle

31.20

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaY3Si2(O4F)2

2.00 · 6.3%

6.00 · 18.8%

4.00 · 12.5%

16.00 · 50.0%

4.00 · 12.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.7019

eV/atom

Corrected total energy

-266.5817

Raw total energy

-255.3451

Electronic Structure

Indirect band gap

5.0314

Direct band gap

5.1185

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D3E8_9_spg15

Decomposition

NaY3Si2(O4F)2

Computed at

2024-07-31 19:56:21.861573

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: agm010744517).

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 agm010744517
data_agm010744517
_cell_length_a     9.29917
_cell_length_b     9.29917
_cell_length_c     11.76089
_cell_angle_alpha  51.80939
_cell_angle_beta   51.80939
_cell_angle_gamma  31.20282
_cell_volume       403.99584
_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
  Na1 Na 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.66927 0.08020 0.08971 1.00000
  Y2 Y 0.91980 0.33073 0.41029 1.00000
  Y3 Y 0.33073 0.91980 0.91029 1.00000
  Y4 Y 0.20557 0.79443 0.75000 1.00000
  Y5 Y 0.79443 0.20557 0.25000 1.00000
  Y6 Y 0.08020 0.66927 0.58971 1.00000
  Si1 Si 0.09828 0.63507 0.27974 1.00000
  Si2 Si 0.36493 0.90172 0.22026 1.00000
  Si3 Si 0.63507 0.09828 0.77974 1.00000
  Si4 Si 0.90172 0.36493 0.72026 1.00000
  O1 O 0.33459 0.10604 0.21700 1.00000
  O2 O 0.66541 0.89396 0.78300 1.00000
  O3 O 0.75761 0.96170 0.91566 1.00000
  O4 O 0.04556 0.88542 0.13237 1.00000
  O5 O 0.95444 0.11458 0.86763 1.00000
  O6 O 0.11458 0.95444 0.36763 1.00000
  O7 O 0.43570 0.32030 0.26429 1.00000
  O8 O 0.56430 0.67970 0.73571 1.00000
  O9 O 0.67970 0.56430 0.23571 1.00000
  O10 O 0.32030 0.43570 0.76429 1.00000
  O11 O 0.24239 0.03830 0.08434 1.00000
  O12 O 0.96170 0.75761 0.41566 1.00000
  O13 O 0.10604 0.33459 0.71700 1.00000
  O14 O 0.03830 0.24239 0.58434 1.00000
  O15 O 0.89396 0.66541 0.28300 1.00000
  O16 O 0.88542 0.04556 0.63237 1.00000
  F1 F 0.30608 0.52268 0.97713 1.00000
  F2 F 0.52268 0.30608 0.47713 1.00000
  F3 F 0.47732 0.69392 0.52287 1.00000
  F4 F 0.69392 0.47732 0.02287 1.00000

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