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Na8SrF4

Alexandria ALEX

Alex-ID: agm097992003 · Space group: Pm (#6)

Basic Information

Formula
Na8SrF4
Alex-ID
agm097992003
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
374.43
ų
Cell a
3.7676
Å
Cell b
10.5507
Å
Cell c
12.4403
Å
α angle
49.21
°
β angle
89.94
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8SrF4
Na
8.00 · 61.5%
Sr
1.00 · 7.7%
F
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2062
eV/atom
Formation energy
-1.6836
eV/atom
Corrected total energy
-39.8109
eV
Raw total energy
-39.8109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1198
eV
DOS at Fermi level
3.1676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1269_spg8

Decomposition

Na SrF2 NaF

Computed at

2025-06-21 11:42:54

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: agm097992003).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097992003
data_agm097992003
_cell_length_a     3.76760
_cell_length_b     10.55070
_cell_length_c     12.44032
_cell_angle_alpha  49.21444
_cell_angle_beta   89.94404
_cell_angle_gamma  89.96879
_cell_volume       374.42512
_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 0.38554 0.20383 0.37078 1.00000
  Na2 Na 0.38268 0.64324 0.99048 1.00000
  Na3 Na 0.38378 0.42738 0.62697 1.00000
  Na4 Na 0.88445 0.07827 0.67291 1.00000
  Na5 Na 0.88450 0.82196 0.37897 1.00000
  Na6 Na 0.88476 0.53386 0.31899 1.00000
  Na7 Na 0.88416 0.37714 0.94915 1.00000
  Na8 Na 0.38358 0.75734 0.67316 1.00000
  Sr1 Sr 0.38651 0.96940 0.02178 1.00000
  F1 F 0.88638 0.86026 0.17363 1.00000
  F2 F 0.38418 0.52257 0.89704 1.00000
  F3 F 0.88410 0.54549 0.49283 1.00000
  F4 F 0.88538 0.25925 0.43330 1.00000
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