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HEAS Data Platform · Materials Science Database

NaSrNiF6

Alexandria ALEX

Alex-ID: agm063511528 · Space group: P-31c (#163)

Basic Information

Formula
NaSrNiF6
Alex-ID
agm063511528
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
270.37
ų
Cell a
5.5640
Å
Cell b
5.5640
Å
Cell c
10.0846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrNiF6
Na
2.00 · 11.1%
Sr
2.00 · 11.1%
Ni
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-2.9055
eV/atom
Corrected total energy
-86.9299
eV
Raw total energy
-82.6019
eV

Electronic Structure

Indirect band gap
2.4234
eV
Direct band gap
2.4467
eV
DOS at Fermi level
0.0000
Total magnetisation
6.3320
μB

Additional Information

Prototype ID

ABCD6_119_spg163

Decomposition

SrNi2F6 Na2NiF6 SrF2

Computed at

2025-03-18 12:58:54

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: agm063511528).

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 agm063511528
data_agm063511528
_cell_length_a     5.56396
_cell_length_b     5.56396
_cell_length_c     10.08457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       270.36802
_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 0.33333 0.66667 0.25000 1.00000
  Na2 Na 0.66667 0.33333 0.75000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.66667 0.33333 0.25000 1.00000
  Ni2 Ni 0.33333 0.66667 0.75000 1.00000
  F1 F 0.66679 0.61784 0.14157 1.00000
  F2 F 0.95105 0.33321 0.14157 1.00000
  F3 F 0.33321 0.95105 0.64157 1.00000
  F4 F 0.04895 0.66679 0.85843 1.00000
  F5 F 0.38216 0.33321 0.35843 1.00000
  F6 F 0.95105 0.61784 0.35843 1.00000
  F7 F 0.61784 0.95105 0.85843 1.00000
  F8 F 0.66679 0.04895 0.35843 1.00000
  F9 F 0.04895 0.38216 0.64157 1.00000
  F10 F 0.38216 0.04895 0.14157 1.00000
  F11 F 0.61784 0.66679 0.64157 1.00000
  F12 F 0.33321 0.38216 0.85843 1.00000
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