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NaI(OF)2

Alexandria ALEX

Alex-ID: agm079130245 · Space group: Cmm2 (#35)

Basic Information

Formula
NaI(OF)2
Alex-ID
agm079130245
Elements
4
Sites
6
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
101.85
ų
Cell a
5.2052
Å
Cell b
5.2052
Å
Cell c
3.7626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaI(OF)2
Na
1.00 · 16.7%
I
1.00 · 16.7%
O
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.7836
eV/atom
Corrected total energy
-26.3284
eV
Raw total energy
-24.9238
eV

Electronic Structure

Indirect band gap
3.2827
eV
Direct band gap
3.9281
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_495_spg25

Decomposition

NaI(OF)2

Computed at

2025-01-09 20:01:48

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: agm079130245).

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 agm079130245
data_agm079130245
_cell_length_a     5.20519
_cell_length_b     5.20519
_cell_length_c     3.76259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.51975
_cell_volume       101.84504
_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 0.00000 0.00000 0.39945 1.00000
  I1 I 0.50000 0.50000 0.81757 1.00000
  O1 O 0.31657 0.68343 0.51030 1.00000
  O2 O 0.68343 0.31657 0.51030 1.00000
  F1 F 0.21168 0.21168 0.88138 1.00000
  F2 F 0.78832 0.78832 0.88138 1.00000
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