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Sr5NF5

Alexandria ALEX

Alex-ID: agm003672836 · Space group: C2/m (#12)

Basic Information

Formula
Sr5NF5
Alex-ID
agm003672836
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.02
ų
Cell a
5.0007
Å
Cell b
7.1380
Å
Cell c
7.7482
Å
α angle
107.06
°
β angle
90.00
°
γ angle
110.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5NF5
Sr
5.00 · 45.5%
N
1.00 · 9.1%
F
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2239
eV/atom
Formation energy
-2.8564
eV/atom
Corrected total energy
-54.9231
eV
Raw total energy
-54.9231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2755
eV
DOS at Fermi level
2.2846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_55_spg12

Decomposition

Sr2N Sr SrF2

Computed at

2022-04-09 15:32:54.981905

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: agm003672836).

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 agm003672836
data_agm003672836
_cell_length_a     5.00070
_cell_length_b     7.13800
_cell_length_c     7.74823
_cell_angle_alpha  107.06003
_cell_angle_beta   90.00000
_cell_angle_gamma  110.50487
_cell_volume       246.01509
_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
  Sr1 Sr 0.86068 0.72136 0.18469 1.00000
  Sr2 Sr 0.85140 0.70280 0.67972 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Sr4 Sr 0.14860 0.29720 0.32028 1.00000
  Sr5 Sr 0.13932 0.27864 0.81531 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  F1 F 0.73123 0.46245 0.35689 1.00000
  F2 F 0.72936 0.45872 0.87017 1.00000
  F3 F 0.00000 0.00000 0.50000 1.00000
  F4 F 0.27064 0.54128 0.12983 1.00000
  F5 F 0.26877 0.53755 0.64311 1.00000
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