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Na4SrF8

Alexandria ALEX

Alex-ID: agm097329670 · Space group: P1 (#1)

Basic Information

Formula
Na4SrF8
Alex-ID
agm097329670
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.12
ų
Cell a
4.4663
Å
Cell b
7.9499
Å
Cell c
7.1005
Å
α angle
127.14
°
β angle
102.67
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4SrF8
Na
4.00 · 30.8%
Sr
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-2.8097
eV/atom
Corrected total energy
-54.8564
eV
Raw total energy
-54.8564
eV

Electronic Structure

Indirect band gap
0.7602
eV
Direct band gap
0.7775
eV
DOS at Fermi level
-0.3103
Total magnetisation
2.1502
μB

Additional Information

Prototype ID

AB4C8_1806_spg1

Decomposition

NaF3 SrF2 NaF

Computed at

2025-06-15 09:54:46

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: agm097329670).

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 agm097329670
data_agm097329670
_cell_length_a     4.46628
_cell_length_b     7.94991
_cell_length_c     7.10048
_cell_angle_alpha  127.13675
_cell_angle_beta   102.66860
_cell_angle_gamma  90.14707
_cell_volume       193.11565
_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 0.36502 0.16520 0.39546 1.00000
  Na2 Na 0.82982 0.86617 0.34898 1.00000
  Na3 Na 0.27219 0.47793 0.03077 1.00000
  Na4 Na 0.87563 0.46677 0.42130 1.00000
  Sr1 Sr 0.51453 0.94401 0.83619 1.00000
  F1 F 0.83508 0.11896 0.29117 1.00000
  F2 F 0.81105 0.50688 0.12023 1.00000
  F3 F 0.34962 0.87244 0.40819 1.00000
  F4 F 0.41955 0.53505 0.60526 1.00000
  F5 F 0.33108 0.26697 0.14991 1.00000
  F6 F 0.57851 0.22373 0.76644 1.00000
  F7 F 0.36960 0.72282 0.96561 1.00000
  F8 F 0.94834 0.83308 0.66051 1.00000
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