material

Na3AlF6

ID:

mp-3416

DOI:

10.17188/1206733


Tags: Cryolite Trisodium hexafluoroaluminate Trisodium hexafluoroaluminate - alpha

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
-3.415 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
2.84 g/cm3

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

Decomposes To
Stable
Band Gap
6.715 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
PbSe (mp-2201) <1 0 0> <1 1 -1> 0.002 311.0
SrTiO3 (mp-4651) <1 1 0> <1 1 -1> 0.003 62.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 93.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.006 279.8
GaN (mp-804) <1 1 1> <0 1 1> 0.006 212.7
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.006 106.4
GaSb (mp-1156) <1 0 0> <1 1 -1> 0.007 311.0
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.007 224.0
ZrO2 (mp-2858) <0 0 1> <1 1 -1> 0.007 248.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.008 229.5
CsI (mp-614603) <1 0 0> <1 1 -1> 0.012 62.2
CdSe (mp-2691) <1 0 0> <1 1 -1> 0.012 311.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.013 302.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.013 217.7
Mg (mp-153) <1 1 1> <0 1 1> 0.016 212.7
AlN (mp-661) <1 0 1> <1 0 -1> 0.019 89.6
Mg (mp-153) <1 1 0> <0 1 0> 0.020 86.3
Al (mp-134) <1 1 1> <1 0 -1> 0.021 224.0
MgO (mp-1265) <1 0 0> <1 1 -1> 0.022 311.0
LaF3 (mp-905) <1 0 1> <0 1 1> 0.022 212.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.024 138.9
LiAlO2 (mp-3427) <0 0 1> <1 1 -1> 0.026 248.8
Ni (mp-23) <1 0 0> <1 1 -1> 0.027 62.2
BN (mp-984) <0 0 1> <0 0 1> 0.030 248.7
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.030 86.3
C (mp-48) <1 1 0> <1 0 -1> 0.031 134.4
WS2 (mp-224) <1 1 0> <0 0 1> 0.033 155.5
GaN (mp-804) <1 0 1> <0 0 1> 0.037 248.7
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.037 345.2
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.039 265.9
ZnO (mp-2133) <1 1 0> <1 0 -1> 0.039 89.6
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.040 43.2
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.042 53.2
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.044 43.2
CdS (mp-672) <0 0 1> <1 1 1> 0.044 263.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.045 31.1
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.045 215.8
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.046 277.9
Ga2O3 (mp-886) <1 0 -1> <1 1 -1> 0.047 311.0
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.049 53.2
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.049 43.2
KCl (mp-23193) <1 1 0> <0 1 0> 0.049 172.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.050 31.1
GaP (mp-2490) <1 1 0> <0 1 0> 0.050 43.2
GaAs (mp-2534) <1 1 0> <0 0 1> 0.054 93.3
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.055 69.5
BaF2 (mp-1029) <1 0 0> <1 1 -1> 0.055 311.0
BN (mp-984) <1 1 1> <0 1 0> 0.058 172.6
ZnTe (mp-2176) <1 0 0> <1 1 -1> 0.059 311.0
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.062 76.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
85 30 29 0 -9 0
30 98 35 0 5 0
29 35 88 0 2 0
0 0 0 28 0 3
-9 5 2 0 26 0
0 0 0 3 0 30
Compliance Tensor Sij (10-12Pa-1)
14.9 -3.6 -3.6 0 6.3 0
-3.6 13 -4 0 -3.7 0
-3.6 -4 14.2 0 -1.6 0
0 0 0 35.4 0 -3.1
6.3 -3.7 -1.6 0 42.3 0
0 0 0 -3.1 0 34.1
Shear Modulus GV
28 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: F Na_pv Al
Final Energy/Atom
-5.0355 eV
Corrected Energy
-100.7109 eV
-100.7109 eV = -100.7109 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 74208
  • 74209
  • 96476
  • 99659
  • 4029
  • 74206
  • 74201
  • 74200
  • 30201
  • 74202
  • 74203
  • 74204
  • 74205
  • 96478
  • 74207

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)