material

Na8SnSb4

ID:

mp-3138

DOI:

10.17188/1205619


Tags: High pressure experimental phase Octasodium tetraantimonidostannate

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
-0.395 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
3.15 g/cm3

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

Decomposes To
Stable
Band Gap
0.268 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
Fd3m [227]
Hall
F 4d 2 3 1d
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 ↑ ↓

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.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 14 14 0 -0 0
14 26 14 0 0 -0
14 14 26 -0 0 0
0 0 -0 12 0 0
-0 0 0 0 12 0
0 -0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
64 -22.8 -22.8 0 0 0
-22.8 64 -22.8 0 0 0
-22.8 -22.8 64 0 0 0
0 0 0 85.5 0 0
0 0 0 0 85.5 0
0 0 0 0 0 85.5
Shear Modulus GV
9 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HfO2 (mp-1018721) 0.7347 0.055 2
ZrO2 (mp-2574) 0.7413 0.037 2
CeZr9O20 (mp-766370) 0.6523 0.047 3
LaZr9O20 (mp-675329) 0.6757 0.078 3
NdZr9O20 (mp-674436) 0.6682 0.069 3
K8SnSb4 (mp-18633) 0.5056 0.000 3
Na8TiAs4 (mp-9071) 0.4875 0.000 3
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 Sn_d Sb
Final Energy/Atom
-2.7808 eV
Corrected Energy
-72.3016 eV
-72.3016 eV = -72.3016 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 655768
  • 76496
Submitted by
User remarks:
  • High pressure experimental phase
  • Octasodium tetraantimonidostannate

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)