NaPr3Si2(O4F)2

Alexandria ALEX

Alex-ID: agm010735871 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

NaPr3Si2(O4F)2

Alex-ID

agm010735871

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

443.67

Å³

Cell a

9.6972

Cell b

9.6972

Cell c

12.4174

α angle

51.01

β angle

128.99

γ angle

149.95

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaPr3Si2(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

-3.6471

eV/atom

Corrected total energy

-254.7549

Raw total energy

-243.5182

Electronic Structure

Indirect band gap

4.7898

Direct band gap

4.9137

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D3E8_9_spg15

Decomposition

NaPr3Si2(O4F)2

Computed at

2025-01-29 02:49:23

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: agm010735871).

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 agm010735871
data_agm010735871
_cell_length_a     9.69716
_cell_length_b     9.69716
_cell_length_c     12.41737
_cell_angle_alpha  51.01394
_cell_angle_beta   128.98606
_cell_angle_gamma  149.94809
_cell_volume       443.66700
_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
  Pr1 Pr 0.32405 0.07219 0.58859 1.00000
  Pr2 Pr 0.07219 0.32405 0.91141 1.00000
  Pr3 Pr 0.67595 0.92781 0.41141 1.00000
  Pr4 Pr 0.79076 0.79076 0.25000 1.00000
  Pr5 Pr 0.20924 0.20924 0.75000 1.00000
  Pr6 Pr 0.92781 0.67595 0.08859 1.00000
  Si1 Si 0.89936 0.63284 0.78047 1.00000
  Si2 Si 0.63284 0.89936 0.71953 1.00000
  Si3 Si 0.36716 0.10064 0.28047 1.00000
  Si4 Si 0.10064 0.36716 0.21953 1.00000
  O1 O 0.66408 0.10187 0.71056 1.00000
  O2 O 0.33592 0.89813 0.28944 1.00000
  O3 O 0.24868 0.97284 0.40840 1.00000
  O4 O 0.94418 0.87122 0.63512 1.00000
  O5 O 0.05582 0.12878 0.36488 1.00000
  O6 O 0.87122 0.94418 0.86488 1.00000
  O7 O 0.56622 0.31602 0.76769 1.00000
  O8 O 0.43378 0.68398 0.23231 1.00000
  O9 O 0.31602 0.56622 0.73231 1.00000
  O10 O 0.68398 0.43378 0.26769 1.00000
  O11 O 0.75132 0.02716 0.59160 1.00000
  O12 O 0.02716 0.75132 0.90840 1.00000
  O13 O 0.89813 0.33592 0.21056 1.00000
  O14 O 0.97284 0.24868 0.09160 1.00000
  O15 O 0.10187 0.66408 0.78944 1.00000
  O16 O 0.12878 0.05582 0.13512 1.00000
  F1 F 0.73065 0.54664 0.48867 1.00000
  F2 F 0.45336 0.26935 0.98867 1.00000
  F3 F 0.54664 0.73065 0.01133 1.00000
  F4 F 0.26935 0.45336 0.51133 1.00000

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