material

NaCSN

ID:

mp-6633

DOI:

10.17188/1281451


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.628 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 0.457 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 0.150 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 0.222 5
K2PtC4(BrN2)2 (mp-568299) 0.7182 0.229 5
K2PtC4(IN2)2 (mp-570105) 0.7021 0.188 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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 954
  • 953
  • 2005
  • 952
Submitted by
User remarks:
  • High pressure experimental phase
  • 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)