material

NaI

ID:

mp-23268

DOI:

10.17188/1199379


Tags: Sodium iodide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.277 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.57 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
3.526 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.001 295.6
BN (mp-984) <1 0 1> <1 1 1> 0.002 221.7
Cu (mp-30) <1 1 1> <1 1 1> 0.003 295.6
Cu (mp-30) <1 0 0> <1 0 0> 0.003 170.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.005 295.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.005 295.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.006 295.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.006 221.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.007 213.3
Al (mp-134) <1 0 0> <1 0 0> 0.007 213.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.012 341.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.016 341.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.016 298.7
MgO (mp-1265) <1 1 1> <1 1 1> 0.017 221.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.018 73.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.021 213.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.022 73.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.022 301.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.022 60.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.023 42.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.025 301.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.026 295.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.026 241.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.028 241.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.028 170.7
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.028 221.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.030 221.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.031 181.0
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.035 301.7
C (mp-66) <1 1 0> <1 0 0> 0.037 341.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.037 341.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.040 213.3
Ag (mp-124) <1 0 0> <1 0 0> 0.043 85.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.043 42.7
CdS (mp-672) <0 0 1> <1 1 1> 0.045 295.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.048 181.0
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.056 241.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.056 301.7
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.059 147.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.065 213.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.067 341.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.067 181.0
AlN (mp-661) <1 1 0> <1 1 0> 0.068 241.4
GaN (mp-804) <0 0 1> <1 1 0> 0.069 181.0
AlN (mp-661) <0 0 1> <1 1 0> 0.072 301.7
Al (mp-134) <1 1 0> <1 1 0> 0.077 181.0
Ni (mp-23) <1 0 0> <1 0 0> 0.079 213.3
Au (mp-81) <1 0 0> <1 0 0> 0.080 85.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.083 341.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.087 213.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 8 8 0 0 0
8 30 8 0 0 0
8 8 30 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
37.4 -8.1 -8.1 0 0 0
-8.1 37.4 -8.1 0 0 0
-8.1 -8.1 37.4 0 0 0
0 0 0 140.8 0 0
0 0 0 0 140.8 0
0 0 0 0 0 140.8
Shear Modulus GV
9 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.33 -0.00 -0.00
-0.00 3.33 0.00
-0.00 0.00 3.33
Dielectric Tensor εij (total)
8.36 -0.00 0.00
-0.00 8.36 0.00
0.00 0.00 8.36
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.33
Polycrystalline dielectric constant εpoly
(total)
8.36
Refractive Index n
1.83
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Na_pv I
Final Energy/Atom
-2.6934 eV
Corrected Energy
-5.3868 eV
-5.3868 eV = -5.3868 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 61504
  • 52240
  • 44279
  • 61503
  • 61502
  • 53823

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)