material

Na2S

ID:

mp-648

DOI:

10.17188/1280791


Tags: Sodium sulfide

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
-1.294 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
1.83 g/cm3

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

Decomposes To
Stable
Band Gap
2.440 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 ↑ ↓

  • 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]
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 224.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 183.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 244.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 172.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.000 244.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.000 305.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.001 74.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.001 61.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 43.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 74.8
Ag (mp-124) <1 0 0> <1 0 0> 0.001 86.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 43.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 74.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 345.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.003 183.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.005 345.4
C (mp-48) <0 0 1> <1 1 1> 0.005 299.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.008 345.4
C (mp-66) <1 0 0> <1 0 0> 0.009 215.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.011 224.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.011 299.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.011 299.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.011 299.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.011 345.4
Au (mp-81) <1 0 0> <1 0 0> 0.014 86.4
Al (mp-134) <1 1 0> <1 1 0> 0.014 183.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.015 345.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.015 302.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.016 215.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.016 305.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.026 299.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.026 345.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.030 302.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.039 61.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.040 122.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.041 183.2
AlN (mp-661) <1 1 0> <1 1 0> 0.044 244.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.047 215.9
BN (mp-984) <1 0 1> <1 1 1> 0.048 224.4
AlN (mp-661) <0 0 1> <1 1 0> 0.055 305.3
C (mp-66) <1 1 0> <1 0 0> 0.056 345.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.057 183.2
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.058 305.3
Cu (mp-30) <1 1 1> <1 1 1> 0.061 299.2
Cu (mp-30) <1 0 0> <1 0 0> 0.061 172.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.064 215.9
BN (mp-984) <0 0 1> <1 1 0> 0.069 244.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.075 74.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.077 215.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.078 74.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 16 16 0 0 0
16 52 16 0 0 0
16 16 52 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)
22.4 -5.3 -5.3 0 0 0
-5.3 22.4 -5.3 0 0 0
-5.3 -5.3 22.4 0 0 0
0 0 0 57.2 0 0
0 0 0 0 57.2 0
0 0 0 0 0 57.2
Shear Modulus GV
18 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.51 -0.00 -0.01
-0.00 3.50 0.00
-0.01 0.00 3.51
Dielectric Tensor εij (total)
7.04 -0.00 -0.01
-0.00 7.03 0.00
-0.01 0.00 7.04
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.51
Polycrystalline dielectric constant εpoly
(total)
7.04
Refractive Index n
1.87
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Na_pv S
Final Energy/Atom
-3.3242 eV
Corrected Energy
-10.6362 eV
-10.6362 eV = -9.9727 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 656376
  • 56024
  • 644962
  • 60436
  • 644959

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)