material

Sc

ID:

mp-67

DOI:

10.17188/1281735


Tags: Scandium Scandium - alpha

Material Details

Final Magnetic Moment
0.007 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
0.000 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
3.03 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 114.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 114.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 66.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.000 102.8
BN (mp-984) <0 0 1> <0 0 1> 0.001 38.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 66.9
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.002 255.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.002 181.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.002 51.4
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.002 89.0
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.003 229.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.005 9.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.005 9.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.008 66.9
Ag (mp-124) <1 1 0> <1 0 1> 0.009 98.1
Mg (mp-153) <0 0 1> <0 0 1> 0.012 114.7
Au (mp-81) <1 1 0> <1 0 1> 0.014 98.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.014 229.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.016 181.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.023 95.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.023 124.2
C (mp-66) <1 1 1> <0 0 1> 0.028 66.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.028 28.7
Mg (mp-153) <1 0 0> <1 0 1> 0.032 117.7
SiC (mp-7631) <1 0 1> <1 1 0> 0.032 237.4
GaN (mp-804) <1 0 0> <1 0 1> 0.034 117.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.036 296.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.036 114.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.037 66.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.039 238.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.041 325.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.044 305.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.044 38.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.046 66.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.053 305.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.055 124.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.056 66.9
Mg (mp-153) <1 0 1> <1 1 1> 0.061 93.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.063 324.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.068 152.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.070 181.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.070 152.9
GaTe (mp-542812) <1 0 0> <1 1 1> 0.071 311.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.077 137.1
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.077 148.4
SiC (mp-11714) <1 1 0> <1 1 1> 0.078 218.2
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.078 229.3
C (mp-48) <1 0 0> <1 0 0> 0.082 154.2
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.083 255.0
CdS (mp-672) <0 0 1> <0 0 1> 0.084 181.6
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(1010) 1.20, 0.07 0.15
(1011) 1.22, 0.08 0.44
(2130) 1.26, 0.08 0.06
(1120) 1.26, 0.08 0.06
(0001) 1.27, 0.08 0.11
(2131) 1.31, 0.08 0.02
(2241) 1.32, 0.08 0.00
(2112) 1.34, 0.08 0.04
(1012) 1.34, 0.08 0.12
(2132) 1.35, 0.08 0.00
(1121) 1.38, 0.09 0.00
(2021) 1.42, 0.09 0.00

Average (area-fraction-weighted) surface energy:
     γ = 1.25, 0.08

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 34 30 0 0 0
34 98 30 0 0 0
30 30 89 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
12.3 -3.4 -3 0 0 0
-3.4 12.3 -3 0 0 0
-3 -3 13.2 0 0 0
0 0 0 35.8 0 0
0 0 0 0 35.8 0
0 0 0 0 0 31.4
Shear Modulus GV
30 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Sc_sv
Final Energy/Atom
-6.3305 eV
Corrected Energy
-12.6610 eV
-12.6610 eV = -12.6610 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 164097
  • 43587
  • 164099
  • 164095
  • 164093
  • 651795
  • 651796
  • 164094
  • 164091
  • 164088
  • 164089
  • 651802
  • 52411
  • 164092
  • 164090
  • 102654
  • 43711

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)