material

ScNbO4

ID:

mp-553961

DOI:

10.17188/1267660


Tags: Scandium niobate

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
-3.482 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
4.63 g/cm3

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

Decomposes To
Stable
Band Gap
3.305 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
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic

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]
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.003 56.2
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.009 89.3
GaAs (mp-2534) <1 1 0> <0 0 1> 0.016 140.6
Ge (mp-32) <1 1 0> <0 0 1> 0.019 140.6
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.019 96.6
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.025 148.9
SiC (mp-11714) <1 1 0> <0 1 0> 0.026 325.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.028 140.6
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.030 165.2
GaAs (mp-2534) <1 0 0> <1 0 1> 0.032 165.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.033 56.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.038 241.5
BN (mp-984) <0 0 1> <0 1 0> 0.044 175.4
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.046 350.3
SiC (mp-7631) <1 0 0> <1 1 0> 0.051 233.5
Cu (mp-30) <1 1 0> <1 0 0> 0.052 148.9
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.057 281.2
Ge (mp-32) <1 0 0> <1 0 1> 0.059 165.2
InP (mp-20351) <1 1 0> <0 0 1> 0.061 253.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.067 281.2
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.071 140.6
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.073 272.5
KP(HO2)2 (mp-23959) <1 1 1> <1 1 0> 0.079 155.7
C (mp-66) <1 0 0> <1 0 1> 0.085 206.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.091 140.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.094 56.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.097 119.1
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.116 309.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.126 155.7
YVO4 (mp-19133) <1 1 1> <0 1 0> 0.128 250.6
GaSe (mp-1943) <1 0 1> <1 1 0> 0.130 272.5
KCl (mp-23193) <1 0 0> <1 1 1> 0.131 289.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.133 112.5
WS2 (mp-224) <0 0 1> <0 1 0> 0.133 150.4
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.134 150.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.136 194.6
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.138 194.6
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.150 206.4
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.152 268.0
Al (mp-134) <1 0 0> <1 1 0> 0.154 194.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.155 194.6
Ag (mp-124) <1 1 1> <0 1 0> 0.160 150.4
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.161 155.7
Ag (mp-124) <1 0 0> <0 1 1> 0.162 188.3
Au (mp-81) <1 1 1> <0 1 0> 0.164 150.4
KCl (mp-23193) <1 1 0> <1 1 1> 0.165 289.8
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.166 263.7
C (mp-48) <0 0 1> <0 0 1> 0.167 84.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.167 194.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.173 140.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
280 96 144 0 -17 0
96 224 136 0 15 0
144 136 263 0 -2 0
0 0 0 52 0 21
-17 15 -2 0 88 0
0 0 0 21 0 58
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.9 -2.4 0 1.1 0
-0.9 6.8 -3 0 -1.4 0
-2.4 -3 6.7 0 0.2 0
0 0 0 22.5 0 -8
1.1 -1.4 0.2 0 11.8 0
0 0 0 -8 0 20
Shear Modulus GV
66 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
0.77
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Nb_pv O
Final Energy/Atom
-9.0457 eV
Corrected Energy
-114.1671 eV
-114.1671 eV = -108.5488 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109191

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)