material

NaCSN

ID:

mp-6633

DOI:

10.17188/1281451


Tags: Sodium thiocyanate

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
NM
Formation Energy / Atom
-0.627 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
1.69 g/cm3

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

Decomposes To
Stable
Band Gap
4.176 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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.

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 0 0> <1 0 1> 0.001 161.6
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.003 224.4
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.008 257.5
Mg (mp-153) <1 0 0> <0 1 0> 0.008 168.3
BN (mp-984) <0 0 1> <0 0 1> 0.009 234.1
GaN (mp-804) <1 0 1> <0 0 1> 0.011 304.4
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.012 196.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.012 163.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.013 117.1
AlN (mp-661) <1 0 1> <1 0 1> 0.014 161.6
GaTe (mp-542812) <0 0 1> <0 1 0> 0.015 224.4
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.016 257.5
AlN (mp-661) <0 0 1> <0 0 1> 0.016 327.8
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.020 161.6
C (mp-66) <1 1 0> <0 1 1> 0.021 182.3
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.022 77.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.022 304.4
BN (mp-984) <1 0 0> <0 0 1> 0.023 327.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.023 304.4
ZnO (mp-2133) <1 0 0> <1 0 1> 0.024 242.3
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.025 70.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.026 93.7
C (mp-48) <0 0 1> <0 0 1> 0.026 187.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.027 257.5
Cu (mp-30) <1 1 0> <0 1 1> 0.029 182.3
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.029 257.5
ZnO (mp-2133) <1 0 1> <0 1 0> 0.029 280.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.032 327.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.033 140.5
InSb (mp-20012) <1 1 0> <0 0 1> 0.036 187.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.036 46.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.036 187.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.036 93.7
GaAs (mp-2534) <1 1 0> <0 0 1> 0.036 46.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.038 304.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.039 93.7
BN (mp-984) <1 0 1> <0 1 0> 0.039 224.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.039 257.5
LaF3 (mp-905) <1 1 0> <0 1 1> 0.041 182.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.041 117.1
Ge (mp-32) <1 1 0> <0 0 1> 0.041 46.8
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.042 280.5
InAs (mp-20305) <1 0 0> <1 1 0> 0.044 191.0
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.045 191.0
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.046 182.3
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.049 224.4
C (mp-48) <1 0 1> <0 0 1> 0.050 140.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.050 23.4
Al (mp-134) <1 1 0> <0 0 1> 0.051 23.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.052 281.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 17 11 0 0 0
17 32 10 0 0 0
11 10 24 0 0 0
0 0 0 7 0 0
0 0 0 0 5 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
43.9 -19.9 -11.2 0 0 0
-19.9 44.9 -9.5 0 0 0
-11.2 -9.5 50 0 0 0
0 0 0 145 0 0
0 0 0 0 200.5 0
0 0 0 0 0 97.1
Shear Modulus GV
8 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InHO2 (mp-504535) 0.4104 0.003 3
TmHO2 (mp-768422) 0.4125 0.011 3
YHO2 (mp-754117) 0.4401 0.018 3
CrHO2 (mp-25503) 0.4205 0.013 3
MnHO2 (mp-1002573) 0.4095 0.019 3
CuHOF (mp-24242) 0.5529 0.000 4
KC2IN2 (mp-567299) 0.5930 0.467 4
NaAg(CN)2 (mp-568422) 0.5898 0.219 4
KAg(CN)2 (mp-582994) 0.6000 0.193 4
MgSi(HO2)2 (mp-1078877) 0.6016 0.152 4
NaN3 (mp-1066400) 0.6526 0.003 2
NaN3 (mp-1064952) 0.6723 0.000 2
LiN3 (mp-2659) 0.7391 0.000 2
Rb2PtC4(BrN2)2 (mp-571526) 0.6951 0.223 5
K2PtC4(BrN2)2 (mp-568299) 0.7182 0.229 5
K2PtC4(IN2)2 (mp-570105) 0.7021 0.197 5
Ge2RuC4(Cl3O2)2 (mp-652274) 0.6498 0.096 5
Tl2FeC5N6O (mp-654305) 0.7100 0.469 5
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: C N Na_pv S
Final Energy/Atom
-6.1162 eV
Corrected Energy
-100.5134 eV
-100.5134 eV = -97.8596 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 954
  • 953
  • 2005
  • 952
Submitted by
User remarks:
  • Sodium thiocyanate

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)