material

Sc3InN

ID:

mp-31055

DOI:

10.17188/1205382


Tags: Scandium nitride indide (3/1/1)

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
-1.196 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
4.89 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 98499 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 180.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 80.1
Al (mp-134) <1 1 0> <1 1 0> 0.013 254.8
Si (mp-149) <1 1 0> <1 1 0> 0.013 84.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.016 84.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.049 254.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.050 84.9
Mg (mp-153) <1 1 0> <1 1 1> 0.055 173.4
Mg (mp-153) <1 0 0> <1 0 0> 0.056 100.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.059 138.7
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.062 254.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.065 300.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.067 84.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.068 254.8
WS2 (mp-224) <1 1 0> <1 1 1> 0.081 312.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.082 180.2
WS2 (mp-224) <1 0 0> <1 0 0> 0.082 180.2
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.089 140.2
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.090 226.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.092 160.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.093 254.8
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.095 226.5
Mg (mp-153) <0 0 1> <1 1 1> 0.115 34.7
InP (mp-20351) <1 1 1> <1 1 1> 0.118 242.8
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.119 173.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.126 84.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.134 300.3
Te2W (mp-22693) <1 0 1> <1 1 0> 0.139 198.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.144 260.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.146 40.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.146 138.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.147 56.6
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.148 173.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.150 80.1
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.156 173.4
AlN (mp-661) <1 1 0> <1 0 0> 0.164 300.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.166 160.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.167 320.4
InP (mp-20351) <1 0 0> <1 0 0> 0.174 180.2
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.180 138.7
Cu (mp-30) <1 1 1> <1 1 0> 0.186 113.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.186 104.0
LaF3 (mp-905) <1 1 0> <1 1 1> 0.187 277.4
AlN (mp-661) <1 0 0> <1 0 0> 0.193 220.2
Si (mp-149) <1 0 0> <1 1 1> 0.199 242.8
Ni (mp-23) <1 0 0> <1 0 0> 0.200 100.1
LaF3 (mp-905) <0 0 1> <1 1 1> 0.200 138.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.204 254.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.205 283.2
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.208 242.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 51 51 0 0 0
51 208 51 0 0 0
51 51 208 0 0 0
0 0 0 83 0 0
0 0 0 0 83 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.1 -1.1 0 0 0
-1.1 5.3 -1.1 0 0 0
-1.1 -1.1 5.3 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Shear Modulus GV
81 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Co3SnC (mp-20679) 0.0000 0.058 3
DyBPd3 (mp-10060) 0.0000 0.111 3
Sc3BPb (mp-10133) 0.0000 0.000 3
ZnNi3C (mp-16290) 0.0000 0.042 3
Mn3GaC (mp-21313) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.746 4
Ba2YSbO6 (mp-14226) 0.0000 2.078 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.945 4
Ba3Sb2 (mp-1013582) 0.0000 0.416 2
Ca3Bi2 (mp-1013735) 0.0000 0.363 2
Ba3N2 (mp-1013528) 0.0000 0.683 2
Ca3N2 (mp-1013524) 0.0000 0.511 2
Ca3As2 (mp-1096854) 0.0000 0.363 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.253 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
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 In_d N
Final Energy/Atom
-7.1368 eV
Corrected Energy
-35.6840 eV
-35.6840 eV = -35.6840 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 98499
Submitted by
User remarks:
  • Scandium nitride indide (3/1/1)

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)