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NaNiH4SO6F

Alexandria ALEX

Alex-ID: agm005268121 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaNiH4SO6F
Alex-ID
agm005268121
Elements
6
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
277.50
ų
Cell a
7.3321
Å
Cell b
5.7532
Å
Cell c
7.1632
Å
α angle
66.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNiH4SO6F
Na
2.00 · 7.1%
Ni
2.00 · 7.1%
H
8.00 · 28.6%
S
2.00 · 7.1%
O
12.00 · 42.9%
F
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7813
eV/atom
Corrected total energy
-160.5946
eV
Raw total energy
-146.5122
eV

Electronic Structure

Indirect band gap
4.3302
eV
Direct band gap
4.3424
eV
DOS at Fermi level
0.0000
Total magnetisation
4.1302
μB

Additional Information

Prototype ID

ABCDE4F6_0_spg11

Decomposition

NaNiH4SO6F

Computed at

2023-05-11 07:25:27.080377

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: agm005268121).

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 agm005268121
data_agm005268121
_cell_length_a     7.33214
_cell_length_b     5.75318
_cell_length_c     7.16317
_cell_angle_alpha  66.68971
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.50084
_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 0.75000 0.87985 0.69243 1.00000
  Na2 Na 0.25000 0.12015 0.30757 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  H1 H 0.09188 0.79454 0.12497 1.00000
  H2 H 0.59188 0.20546 0.87503 1.00000
  H3 H 0.90812 0.20546 0.87503 1.00000
  H4 H 0.40812 0.79454 0.12497 1.00000
  H5 H 0.57303 0.92145 0.19534 1.00000
  H6 H 0.07303 0.07855 0.80466 1.00000
  H7 H 0.42697 0.07855 0.80466 1.00000
  H8 H 0.92697 0.92145 0.19534 1.00000
  S1 S 0.75000 0.35018 0.19441 1.00000
  S2 S 0.25000 0.64982 0.80559 1.00000
  O1 O 0.58374 0.29487 0.32702 1.00000
  O2 O 0.08374 0.70513 0.67298 1.00000
  O3 O 0.41626 0.70513 0.67298 1.00000
  O4 O 0.91626 0.29487 0.32702 1.00000
  O5 O 0.75000 0.16113 0.09376 1.00000
  O6 O 0.25000 0.83887 0.90624 1.00000
  O7 O 0.75000 0.60897 0.04013 1.00000
  O8 O 0.25000 0.39103 0.95987 1.00000
  O9 O 0.04312 0.82720 0.24090 1.00000
  O10 O 0.54312 0.17280 0.75910 1.00000
  O11 O 0.95688 0.17280 0.75910 1.00000
  O12 O 0.45688 0.82720 0.24090 1.00000
  F1 F 0.75000 0.62860 0.51950 1.00000
  F2 F 0.25000 0.37140 0.48050 1.00000
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