material

ScN

ID:

mp-1009750

DOI:

10.17188/1326285


Tags: Scandium nitride (1/1)

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
-1.801 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.303 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
3.34 g/cm3

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

Decomposes To
ScN
Band Gap
2.517 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 215.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 95.8
Cu (mp-30) <1 1 0> <1 1 0> 0.001 203.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 124.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 124.5
Si (mp-149) <1 0 0> <1 0 0> 0.001 119.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.002 119.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 191.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.006 101.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.007 191.7
CdS (mp-672) <1 0 1> <1 0 0> 0.007 359.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.010 166.0
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.016 124.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.018 191.7
Mg (mp-153) <0 0 1> <1 1 1> 0.018 166.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.020 215.6
BN (mp-984) <0 0 1> <1 0 0> 0.028 191.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.031 215.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.033 191.7
C (mp-48) <0 0 1> <1 0 0> 0.037 167.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.051 101.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.052 124.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.055 191.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.057 271.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.061 271.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.064 166.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.064 166.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.065 166.0
PbS (mp-21276) <1 0 0> <1 1 1> 0.067 290.5
C (mp-66) <1 1 1> <1 1 1> 0.067 290.5
GaN (mp-804) <1 0 0> <1 0 0> 0.068 287.5
LaF3 (mp-905) <1 0 0> <1 0 0> 0.068 215.6
C (mp-48) <1 0 1> <1 1 0> 0.074 237.2
Mg (mp-153) <1 1 1> <1 0 0> 0.077 119.8
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.079 271.0
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.083 338.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.084 290.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.091 191.7
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.093 304.9
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.093 271.0
GaN (mp-804) <0 0 1> <1 1 0> 0.098 135.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.098 166.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.106 119.8
InP (mp-20351) <1 1 0> <1 1 0> 0.116 101.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.128 101.6
Mg (mp-153) <1 0 1> <1 1 1> 0.130 207.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.131 124.5
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.138 359.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.139 215.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.148 135.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 125 125 0 0 0
125 172 125 0 0 0
125 125 172 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
14.9 -6.3 -6.3 0 0 0
-6.3 14.9 -6.3 0 0 0
-6.3 -6.3 14.9 0 0 0
0 0 0 14.3 0 0
0 0 0 0 14.3 0
0 0 0 0 0 14.3
Shear Modulus GV
51 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
1.55
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.324 3
Zn3CrSe4 (mp-1095028) 0.0124 0.123 3
Zn3CrTe4 (mp-1087545) 0.0105 0.115 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.000 3
FeCu2GeS4 (mp-917359) 0.0383 0.185 4
CoCu2GeS4 (mp-6498) 0.0382 0.055 4
CoCu2GeS4 (mp-560428) 0.0476 0.055 4
FeCu2GeS4 (mp-22053) 0.0260 0.185 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.035 4
TcB (mp-1002184) 0.0000 1.106 2
RhC (mp-1009696) 0.0000 0.553 2
IrC (mp-1001789) 0.0000 0.531 2
ZnN (mp-999485) 0.0000 0.461 2
PtC (mp-1018164) 0.0000 0.910 2
O2 (mp-1057818) 0.0000 1.882 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.136 1
Se (mp-12771) 0.0000 0.514 1
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: Sc_sv N
Final Energy/Atom
-8.9439 eV
Corrected Energy
-17.8878 eV
-17.8878 eV = -17.8878 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 236779
  • 236780
Submitted by
User remarks:
  • Scandium nitride (1/1)

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)