material

NaI

ID:

mp-23268

DOI:

10.17188/1199379


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-1.278 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.694 34.870 0.845 6.934
pack_evans_james -2.694 34.872 0.093 3.649
vinet -2.694 34.848 0.862 5.576
tait -2.694 34.846 0.095 5.793
birch_euler -2.694 34.865 0.106 0.661
pourier_tarantola -2.694 34.842 0.016 2.681
birch_lagrange -2.696 34.877 0.061 6.234
murnaghan -2.693 34.908 0.091 3.516
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
KH (mp-24084) 0.0000 0.000 2
CeBi (mp-23285) 0.0000 0.000 2
ScP (mp-2807) 0.0000 0.000 2
Sb3Au (mp-29665) 0.0000 0.103 2
InAs (mp-21391) 0.0000 0.197 2
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
  • 53823
  • 52240
  • 61502
  • 44279
  • 61503
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium iodide

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)