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SrNiF5

Alexandria ALEX

Alex-ID: agm005753874 · Space group: C2/c (#15)

Basic Information

Formula
SrNiF5
Alex-ID
agm005753874
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
223.96
ų
Cell a
5.7489
Å
Cell b
5.7489
Å
Cell c
7.9254
Å
α angle
69.73
°
β angle
69.73
°
γ angle
70.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNiF5
Sr
2.00 · 14.3%
Ni
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8455
eV/atom
Corrected total energy
-68.9891
eV
Raw total energy
-64.6611
eV

Electronic Structure

Indirect band gap
2.0206
eV
Direct band gap
2.0358
eV
DOS at Fermi level
0.0000
Total magnetisation
6.1146
μB

Additional Information

Prototype ID

ABC5_459_spg15

Decomposition

SrNiF5

Computed at

2023-07-14 03:59:43.977029

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: agm005753874).

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 agm005753874
data_agm005753874
_cell_length_a     5.74892
_cell_length_b     5.74893
_cell_length_c     7.92541
_cell_angle_alpha  69.72911
_cell_angle_beta   69.72912
_cell_angle_gamma  70.84435
_cell_volume       223.95669
_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 0.54886 0.45114 0.25000 1.00000
  Sr2 Sr 0.45114 0.54886 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  F1 F 0.79880 0.76611 0.11111 1.00000
  F2 F 0.27299 0.70507 0.47225 1.00000
  F3 F 0.76611 0.79880 0.61111 1.00000
  F4 F 0.93094 0.06906 0.25000 1.00000
  F5 F 0.29493 0.72701 0.02775 1.00000
  F6 F 0.70507 0.27299 0.97225 1.00000
  F7 F 0.06906 0.93094 0.75000 1.00000
  F8 F 0.23389 0.20120 0.38889 1.00000
  F9 F 0.72701 0.29493 0.52775 1.00000
  F10 F 0.20120 0.23389 0.88889 1.00000
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