material

ScN

ID:

mp-2857

DOI:

10.17188/1202670


Tags: Scandium nitride - B1(NP) Scandium nitride - B1 (LP) Scandium nitride

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
-2.106 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
4.25 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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]
Al (mp-134) <1 0 0> <1 0 0> 0.001 81.7
C (mp-66) <1 0 0> <1 0 0> 0.002 102.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 163.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 231.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.003 40.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.003 57.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.003 259.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.006 35.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.007 35.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.014 106.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.024 81.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.027 306.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.034 265.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.037 86.6
C (mp-48) <0 0 1> <1 1 1> 0.037 141.4
InP (mp-20351) <1 1 1> <1 1 1> 0.043 247.5
Mg (mp-153) <0 0 1> <1 1 1> 0.045 35.4
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.047 259.8
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.048 231.0
WS2 (mp-224) <1 0 1> <1 0 0> 0.058 183.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.060 141.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.060 163.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.066 86.6
CsI (mp-614603) <1 1 1> <1 1 1> 0.066 106.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.070 247.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.080 163.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.089 86.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.091 306.2
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.092 231.0
Te2W (mp-22693) <1 0 1> <1 1 0> 0.093 202.1
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.098 245.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.100 141.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.100 306.2
CdS (mp-672) <0 0 1> <1 1 1> 0.115 106.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.131 245.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.134 163.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.134 346.5
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.135 141.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.154 202.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.162 163.3
GaN (mp-804) <0 0 1> <1 1 1> 0.165 35.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.167 317.6
Ni (mp-23) <1 1 0> <1 1 0> 0.168 317.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.171 115.5
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.177 106.1
SiC (mp-8062) <1 1 1> <1 0 0> 0.210 367.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.215 106.1
Mg (mp-153) <1 0 1> <1 0 0> 0.220 224.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.224 86.6
WS2 (mp-224) <1 1 0> <1 1 1> 0.230 318.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
389 105 105 0 0 0
105 389 105 0 0 0
105 105 389 0 0 0
0 0 0 165 0 0
0 0 0 0 165 0
0 0 0 0 0 165
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.6 -0.6 0 0 0
-0.6 2.9 -0.6 0 0 0
-0.6 -0.6 2.9 0 0 0
0 0 0 6.1 0 0
0 0 0 0 6.1 0
0 0 0 0 0 6.1
Shear Modulus GV
156 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
155 GPa
Bulk Modulus KR
200 GPa
Shear Modulus GVRH
156 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Sc_sv
Final Energy/Atom
-9.2471 eV
Corrected Energy
-18.4942 eV
-18.4942 eV = -18.4942 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26948
  • 155049
  • 180829
  • 644666
  • 644667
  • 644668
  • 157501

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)