NaF3
Traditional Materials TRAMP-ID: mp-976404 · Space group: I4/mmm (#139)
Basic Information
Formula
NaF3
MP-ID
mp-976404
Elements
2
Sites
4
Density
3.1225
g/cm³
Volume
42.54
ų
Cell a
4.6298
Å
Cell b
4.6298
Å
Cell c
4.6265
Å
α Angle
138.83
°
β Angle
138.83
°
γ Angle
59.71
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.14 | 4.0154 | 1.5 | (1,1,-1) |
| 45.16 | 2.0077 | 100.0 | (2,2,-2) |
| 45.37 | 1.9989 | 98.4 | (2,0,-1) |
| 45.37 | 1.9989 | 98.4 | (0,2,-1) |
| 45.47 | 1.9946 | 97.6 | (1,1,0) |
| 45.48 | 1.9946 | 97.6 | (1,1,-2) |
| 56.55 | 1.6274 | 44.2 | (1,-1,-1) |
| 56.55 | 1.6274 | 44.2 | (1,-1,1) |
| 75.15 | 1.2642 | 14.9 | (3,1,-1) |
| 75.15 | 1.2642 | 14.9 | (1,3,-1) |
| 75.15 | 1.2642 | 14.9 | (3,1,-3) |
| 75.15 | 1.2642 | 14.9 | (1,3,-3) |
| 83.53 | 1.1574 | 10.4 | (4,2,-3) |
| 83.53 | 1.1574 | 10.4 | (2,4,-3) |
| 83.60 | 1.1566 | 10.3 | (3,3,-2) |
| 83.60 | 1.1566 | 10.3 | (3,3,-4) |
| 83.98 | 1.1524 | 10.2 | (2,-2,0) |
| 84.27 | 1.1491 | 10.1 | (0,0,2) |
Energy Properties
Formation Energy/atom
-1.46145
eV/atom
Energy/atom
-3.23282
eV/atom
Energy above Hull
0.0022
eV/atom
Uncorrected Energy
-4.4779
eV/atom
Volume/atom
10.63
ų
c/a Ratio
0.9993
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.047020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.640
Family
Binary Alloy
Matrix Element
F · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976404
Reference Citation
The crystal structure and related material properties of NaF3 were obtained from the Materials Project database (MP-ID: mp-976404, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_NaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62980187
_cell_length_b 4.62979379
_cell_length_c 4.62650924
_cell_angle_alpha 138.82687487
_cell_angle_beta 138.82693922
_cell_angle_gamma 59.70901614
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF3
_chemical_formula_sum 'Na1 F3'
_cell_volume 42.53567517
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 -0.00000110 -0.00000121 -0.00000217 1.0
F F1 1 0.75018293 0.24981860 0.50000192 1.0
F F2 1 0.24981825 0.75018310 0.50000076 1.0
F F3 1 0.50000092 0.50000051 0.00000149 1.0
