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NaNiMoF6

Alexandria ALEX

Alex-ID: agm005102352 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NaNiMoF6
Alex-ID
agm005102352
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
241.85
ų
Cell a
4.9505
Å
Cell b
4.9505
Å
Cell c
9.8685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNiMoF6
Na
2.00 · 11.1%
Ni
2.00 · 11.1%
Mo
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-2.6672
eV/atom
Corrected total energy
-100.9246
eV
Raw total energy
-89.5346
eV

Electronic Structure

Indirect band gap
3.7026
eV
Direct band gap
3.7045
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Na2MoF6 NiF2 Ni MoF3

Computed at

2022-08-07 08:25:41.434881

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: agm005102352).

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 agm005102352
data_agm005102352
_cell_length_a     4.95051
_cell_length_b     4.95051
_cell_length_c     9.86848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.85189
_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 0.50000 0.50000 0.50088 1.00000
  Na2 Na 0.00000 0.00000 0.00088 1.00000
  Ni1 Ni 0.50000 0.50000 0.83196 1.00000
  Ni2 Ni 0.00000 0.00000 0.33196 1.00000
  Mo1 Mo 0.50000 0.50000 0.16765 1.00000
  Mo2 Mo 0.00000 0.00000 0.66765 1.00000
  F1 F 0.18148 0.81852 0.49627 1.00000
  F2 F 0.81852 0.18148 0.49627 1.00000
  F3 F 0.31852 0.31852 0.99627 1.00000
  F4 F 0.68148 0.68148 0.99627 1.00000
  F5 F 0.19936 0.80064 0.18062 1.00000
  F6 F 0.80064 0.19936 0.18062 1.00000
  F7 F 0.30064 0.30064 0.68062 1.00000
  F8 F 0.69936 0.69936 0.68062 1.00000
  F9 F 0.79185 0.20815 0.82286 1.00000
  F10 F 0.20815 0.79185 0.82286 1.00000
  F11 F 0.70815 0.70815 0.32286 1.00000
  F12 F 0.29185 0.29185 0.32286 1.00000
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