material

Cs2NaNF6

ID:

mp-989527

DOI:

10.17188/1316826


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
-1.866 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
4.20 g/cm3

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

Decomposes To
Stable
Band Gap
2.801 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <1 0 0> 151.5
GaAs (mp-2534) <1 0 0> <1 0 0> 302.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 107.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 107.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 302.9
InAs (mp-20305) <1 1 0> <1 1 0> 107.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 302.9
LiF (mp-1138) <1 1 0> <1 1 0> 214.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 131.2
Ag (mp-124) <1 0 0> <1 1 1> 262.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 214.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 302.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 75.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 107.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 75.7
InAs (mp-20305) <1 0 0> <1 0 0> 75.7
C (mp-66) <1 1 0> <1 1 0> 107.1
LiF (mp-1138) <1 0 0> <1 0 0> 151.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 302.9
PbSe (mp-2201) <1 0 0> <1 0 0> 75.7
PbSe (mp-2201) <1 1 0> <1 1 0> 107.1
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 214.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 302.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 302.9
Si (mp-149) <1 0 0> <1 0 0> 151.5
Au (mp-81) <1 0 0> <1 1 1> 262.3
CdSe (mp-2691) <1 0 0> <1 0 0> 75.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 131.2
MgO (mp-1265) <1 0 0> <1 0 0> 302.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 227.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 151.5
SiC (mp-8062) <1 0 0> <1 0 0> 75.7
SiC (mp-8062) <1 1 0> <1 1 0> 107.1
LaF3 (mp-905) <0 0 1> <1 0 0> 227.2
GaP (mp-2490) <1 0 0> <1 0 0> 151.5
GaSb (mp-1156) <1 0 0> <1 0 0> 75.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 151.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 302.9
Cu (mp-30) <1 1 1> <1 0 0> 227.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 151.5
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 262.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 214.2
CdSe (mp-2691) <1 1 0> <1 1 0> 107.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 227.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 107.1
NaCl (mp-22862) <1 0 0> <1 0 0> 302.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 151.5
SiC (mp-8062) <1 1 1> <1 1 1> 131.2
CsI (mp-614603) <1 0 0> <1 0 0> 302.9
GaSb (mp-1156) <1 1 0> <1 1 0> 107.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
24 32 32 0 0 0
32 24 32 0 0 0
32 32 24 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
-77.1 44.2 44.2 -0.0 0.0 0.0
44.2 -77.1 44.2 0.0 -0.0 -0.0
44.2 44.2 -77.1 0.0 0.0 -0.0
-0.0 0.0 0.0 60.2 0.0 -0.0
0.0 -0.0 0.0 0.0 60.2 -0.0
0.0 -0.0 0.0 -0.0 -0.0 60.2
Shear Modulus GV
8 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
-16 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
-4 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
-7.54
Poisson's Ratio
0.57

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs3TbF6 (mp-696965) 0.0985 0.000 3
Li6Br3N (mp-27508) 0.0595 0.064 3
TiTl3F6 (mp-15635) 0.1287 0.097 3
V(NF2)3 (mp-1078732) 0.1183 1.394 3
K3AlF6 (mp-1095079) 0.1073 0.000 3
CsRb2InF6 (mp-989595) 0.0004 0.026 4
Cs2AsBrCl6 (mp-989511) 0.0134 0.007 4
Cs2KFeF6 (mp-559454) 0.0029 0.000 4
NaV(NF3)2 (mp-1079436) 0.0050 0.890 4
Cs2KFeF6 (mp-621366) 0.0085 0.000 4
K2NaVOF5 (mp-690635) 0.4175 0.000 5
Cs2KZrOF5 (mp-40143) 0.3425 0.000 5
KRb2ZrOF5 (mp-39542) 0.3590 0.021 5
Cs2RbZrOF5 (mp-42022) 0.3305 0.007 5
Cs2ZrTlOF5 (mp-42227) 0.3721 0.017 5
Ba3LaZnReWO12 (mp-705508) 0.7116 0.059 6
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: Cs_sv Na_pv N F
Final Energy/Atom
-3.8171 eV
Corrected Energy
-38.1711 eV
-38.1711 eV = -38.1711 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)