material

Na3AlF6

ID:

mp-676512

DOI:

10.17188/1283077


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
-3.402 eV

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

Energy Above Hull / Atom
0.013 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
2.79 g/cm3

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

Decomposes To
Na3AlF6
Band Gap
6.556 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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]
C (mp-48) <0 0 1> <0 0 1> 0.000 189.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 325.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.007 108.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.009 108.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.012 54.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.014 154.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.015 309.6
GaN (mp-804) <0 0 1> <0 0 1> 0.018 27.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.023 309.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.027 216.8
CdS (mp-672) <0 0 1> <0 0 1> 0.028 108.4
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.029 325.3
GaN (mp-804) <1 1 0> <1 0 0> 0.031 232.2
CdS (mp-672) <1 0 0> <1 0 0> 0.035 232.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.039 309.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.041 232.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.042 189.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.043 162.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.043 108.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.045 325.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.046 298.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.052 232.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.053 309.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.055 352.4
Mg (mp-153) <1 0 0> <1 0 0> 0.057 232.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.058 216.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.063 134.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.064 77.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.065 352.4
AlN (mp-661) <0 0 1> <0 0 1> 0.066 108.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.067 81.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.067 352.4
GaN (mp-804) <1 0 0> <1 0 0> 0.069 232.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.071 243.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.073 189.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.074 216.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.076 243.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.077 243.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.078 108.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.082 154.8
Mg (mp-153) <1 1 0> <1 0 0> 0.082 232.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.084 54.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.090 162.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.091 309.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.096 243.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.098 309.6
Ag (mp-124) <1 1 1> <0 0 1> 0.109 352.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.112 154.8
ZnO (mp-2133) <1 1 0> <0 0 1> 0.119 271.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.124 77.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 36 27 -1 -7 0
36 91 27 1 7 0
27 27 86 0 -0 0
-1 1 0 26 0 7
-7 7 -0 0 26 -1
0 0 0 7 -1 28
Compliance Tensor Sij (10-12Pa-1)
14.3 -5.2 -2.9 0.7 5.4 0
-5.2 14.3 -2.9 -0.7 -5.4 0
-2.9 -2.9 13.6 0 0 0
0.7 -0.7 0 42.2 0 -10.8
5.4 -5.4 0 0 42.2 1.4
0 0 0 -10.8 1.4 39
Shear Modulus GV
28 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
23
U Values
--
Pseudopotentials
VASP PAW: Na_pv Al F
Final Energy/Atom
-5.0229 eV
Corrected Energy
-50.2293 eV
-50.2293 eV = -50.2293 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)