material

Rb2NaAsF6

ID:

mp-989523

DOI:

10.17188/1316822


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
-2.823 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
3.73 g/cm3

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

Decomposes To
Stable
Band Gap
4.547 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]
BaF2 (mp-1029) <1 0 0> <1 0 0> 77.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 309.9
InAs (mp-20305) <1 1 0> <1 1 0> 109.6
Ag (mp-124) <1 1 0> <1 1 0> 219.2
BN (mp-984) <0 0 1> <1 1 0> 109.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 219.2
MgO (mp-1265) <1 0 0> <1 0 0> 309.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 109.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 109.6
InAs (mp-20305) <1 0 0> <1 0 0> 77.5
C (mp-66) <1 1 0> <1 1 0> 109.6
Ag (mp-124) <1 0 0> <1 0 0> 155.0
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 232.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 232.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 232.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 309.9
LaF3 (mp-905) <0 0 1> <1 1 1> 134.2
GaP (mp-2490) <1 0 0> <1 0 0> 155.0
InP (mp-20351) <1 0 0> <1 0 0> 309.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 309.9
Ni (mp-23) <1 0 0> <1 0 0> 309.9
PbSe (mp-2201) <1 0 0> <1 0 0> 77.5
PbSe (mp-2201) <1 1 0> <1 1 0> 109.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 309.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 219.2
Au (mp-81) <1 0 0> <1 0 0> 155.0
Au (mp-81) <1 1 0> <1 1 0> 219.2
CdSe (mp-2691) <1 0 0> <1 0 0> 77.5
CdSe (mp-2691) <1 1 0> <1 1 0> 109.6
C (mp-48) <0 0 1> <1 0 0> 232.5
CaCO3 (mp-3953) <1 1 0> <1 0 0> 155.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 155.0
SiC (mp-8062) <1 0 0> <1 0 0> 77.5
SiC (mp-8062) <1 1 0> <1 1 0> 109.6
SiC (mp-8062) <1 1 1> <1 1 1> 134.2
CsI (mp-614603) <1 0 0> <1 0 0> 309.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 232.5
GaSb (mp-1156) <1 0 0> <1 0 0> 77.5
GaSb (mp-1156) <1 1 0> <1 1 0> 109.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 155.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 309.9
Cu (mp-30) <1 1 0> <1 1 0> 109.6
Ge (mp-32) <1 0 0> <1 0 0> 309.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 155.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 232.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 77.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 109.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 -11 -11 0 0 0
-11 47 -11 0 0 0
-11 -11 47 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
25.3 8.0 8.0 0.0 0.0 -0.0
8.0 25.3 8.0 0.0 0.0 0.0
8.0 8.0 25.3 0.0 0.0 0.0
0.0 0.0 0.0 43.6 0.0 0.0
0.0 0.0 0.0 0.0 43.6 0.0
-0.0 0.0 0.0 0.0 0.0 43.6
Shear Modulus GV
25 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
-0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Eu3TaO6 (mp-21406) 0.0646 0.047 3
Sc(NF2)3 (mp-1078490) 0.0283 1.164 3
Ti(NF2)3 (mp-1080110) 0.0853 1.349 3
Co(IN2)3 (mp-1078734) 0.0237 1.970 3
Co(IN2)3 (mp-1084766) 0.0835 1.970 3
Cs2NaAsCl6 (mp-989608) 0.0029 0.000 4
K2NaScF6 (mp-6058) 0.0049 0.000 4
Ba2HoRuO6 (mp-6609) 0.0059 0.000 4
Sr2DyReO6 (mp-13938) 0.0033 0.080 4
K2NaRhF6 (mp-14039) 0.0046 0.000 4
Ca3Sb2 (mp-1013546) 0.2994 0.379 2
Ba3Sb2 (mp-1013582) 0.2994 0.415 2
Fe4N (mp-535) 0.2994 0.018 2
Ca3Bi2 (mp-1013735) 0.2994 0.366 2
Sr3Sb2 (mp-1013583) 0.2994 0.379 2
BaLiPrTeO6 (mp-41219) 0.1201 0.021 5
BaSrLaBiO6 (mp-40802) 0.0347 0.289 5
BaLaTaMnO6 (mp-41283) 0.1335 0.092 5
BaLiLaTeO6 (mp-40189) 0.1063 0.006 5
BaLaTaMnO6 (mp-622599) 0.1350 0.092 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7392 0.036 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: Rb_sv Na_pv As F
Final Energy/Atom
-4.4664 eV
Corrected Energy
-44.6637 eV
-44.6637 eV = -44.6637 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)