NaSm3Si2(O4F)2

Alexandria ALEX

Alex-ID: agm010739775 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

NaSm3Si2(O4F)2

Alex-ID

agm010739775

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

423.62

Å³

Cell a

9.4934

Cell b

9.4934

Cell c

12.0825

α angle

51.42

β angle

128.58

γ angle

149.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSm3Si2(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

-3.6832

eV/atom

Corrected total energy

-255.5482

Raw total energy

-244.3115

Electronic Structure

Indirect band gap

4.8917

Direct band gap

4.9996

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D3E8_9_spg15

Decomposition

NaSm3Si2(O4F)2

Computed at

2024-12-06 01:07:57

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: agm010739775).

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 agm010739775
data_agm010739775
_cell_length_a     9.49340
_cell_length_b     9.49340
_cell_length_c     12.08249
_cell_angle_alpha  51.41625
_cell_angle_beta   128.58375
_cell_angle_gamma  149.33462
_cell_volume       423.62497
_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 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.32746 0.07686 0.58902 1.00000
  Sm2 Sm 0.07686 0.32746 0.91098 1.00000
  Sm3 Sm 0.67254 0.92314 0.41098 1.00000
  Sm4 Sm 0.79297 0.79297 0.25000 1.00000
  Sm5 Sm 0.20703 0.20703 0.75000 1.00000
  Sm6 Sm 0.92314 0.67254 0.08902 1.00000
  Si1 Si 0.90117 0.63448 0.78018 1.00000
  Si2 Si 0.63448 0.90117 0.71982 1.00000
  Si3 Si 0.36552 0.09883 0.28018 1.00000
  Si4 Si 0.09883 0.36552 0.21982 1.00000
  O1 O 0.66480 0.10435 0.71345 1.00000
  O2 O 0.33520 0.89565 0.28655 1.00000
  O3 O 0.24442 0.96655 0.41184 1.00000
  O4 O 0.94985 0.87866 0.63360 1.00000
  O5 O 0.05015 0.12134 0.36640 1.00000
  O6 O 0.87866 0.94985 0.86640 1.00000
  O7 O 0.56615 0.31909 0.76620 1.00000
  O8 O 0.43385 0.68091 0.23380 1.00000
  O9 O 0.31909 0.56615 0.73380 1.00000
  O10 O 0.68091 0.43385 0.26620 1.00000
  O11 O 0.75558 0.03345 0.58816 1.00000
  O12 O 0.03345 0.75558 0.91184 1.00000
  O13 O 0.89565 0.33520 0.21345 1.00000
  O14 O 0.96655 0.24442 0.08816 1.00000
  O15 O 0.10435 0.66480 0.78655 1.00000
  O16 O 0.12134 0.05015 0.13360 1.00000
  F1 F 0.71043 0.53402 0.48262 1.00000
  F2 F 0.46598 0.28957 0.98262 1.00000
  F3 F 0.53402 0.71043 0.01738 1.00000
  F4 F 0.28957 0.46598 0.51738 1.00000

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