material

Sc3Tc
ID:

mp-861889
DOI:

10.17188/1309292

Material Details

Final Magnetic Moment
0.002 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
-0.070 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
4.78 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

Electronic Structure

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]
ZnO (mp-2133) <1 0 0> <1 0 0> -0.422 209.2
Cu (mp-30) <1 0 0> <1 0 0> -0.372 209.2
CdS (mp-672) <1 1 1> <1 0 0> -0.285 209.2
CdS (mp-672) <1 1 0> <1 1 1> -0.140 247.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> -0.125 268.9
DyScO3 (mp-31120) <0 1 1> <1 0 0> -0.117 268.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> -0.093 119.5
MgO (mp-1265) <1 0 0> <0 0 1> -0.071 270.8
TeO2 (mp-2125) <0 0 1> <1 0 1> -0.046 225.8
ZnO (mp-2133) <1 1 0> <1 0 1> -0.044 90.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> -0.022 268.9
SiC (mp-8062) <1 1 0> <0 0 1> -0.021 135.4
Mg (mp-153) <1 0 0> <1 0 1> -0.019 135.5
MgF2 (mp-1249) <1 1 1> <0 0 1> -0.014 270.8
MoS2 (mp-1434) <1 0 0> <1 0 1> -0.012 135.5
Si (mp-149) <1 1 0> <0 0 1> -0.001 169.3
WS2 (mp-224) <1 1 1> <0 0 1> -0.001 237.0
CeO2 (mp-20194) <1 1 0> <0 0 1> -0.000 169.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 101.6
AlN (mp-661) <0 0 1> <0 0 1> 0.002 33.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.002 169.3
CdS (mp-672) <1 0 0> <1 1 0> 0.005 258.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.007 304.7
MoS2 (mp-1434) <1 1 0> <0 0 1> 0.010 237.0
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.013 309.2
GaTe (mp-542812) <1 0 0> <0 0 1> 0.014 135.4
C (mp-48) <1 1 1> <1 0 0> 0.016 268.9
Al (mp-134) <1 1 0> <1 1 1> 0.017 185.5
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.017 185.5
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.027 258.8
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.027 207.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.035 135.4
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.035 155.3
GaAs (mp-2534) <1 1 0> <1 1 1> 0.037 185.5
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.037 316.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.039 304.7
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.043 185.5
SiC (mp-8062) <1 0 0> <1 0 1> 0.044 135.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.044 298.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.046 169.3
Mg (mp-153) <0 0 1> <1 0 0> 0.047 209.2
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.048 185.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.049 268.9
C (mp-66) <1 0 0> <0 0 1> 0.051 270.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.051 237.0
BN (mp-984) <0 0 1> <0 0 1> 0.053 135.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.057 169.3
Si (mp-149) <1 0 0> <0 0 1> 0.057 237.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.057 328.7
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.058 185.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
92 104 64 0 0 0
104 92 64 0 0 0
64 64 147 0 0 0
0 0 0 -19 0 0
0 0 0 0 -19 0
0 0 0 0 0 -6
Compliance Tensor Sij (10-12Pa-1)
-38.7 45.9 -3.1 0 0 0
45.9 -38.7 -3.1 0 0 0
-3.1 -3.1 9.5 0 0 0
0 0 0 -52.1 0 0
0 0 0 0 -52.1 0
0 0 0 0 0 -169.3
Shear Modulus GV
-2 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
-12 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
-7 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
-4.04
Poisson's Ratio
0.54

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaCeMg6 (mp-1099118) 0.1393 0.146 3
Cr8Ni50Mo15W2 (mp-767372) 0.4530 0.028 4
CrFeCoNi (mp-1012640) 0.2929 0.118 4
CrFeCoNi (mp-1096923) 0.4390 0.193 4
Tl3Ge (mp-981310) 0.1021 0.170 2
Sm3Ag (mp-979714) 0.0828 0.157 2
Ca3Tl (mp-984744) 0.1029 0.005 2
ScHg3 (mp-30722) 0.1023 0.000 2
LaMg3 (mp-1094169) 0.0969 0.040 2
K (mp-972981) 0.2860 0.008 1
Tl (mp-972351) 0.2621 0.000 1
Hg (mp-569360) 0.2827 0.001 1
Y (mp-1059189) 0.2815 0.003 1
Ho (mp-144) 0.2904 0.014 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 Tc_pv
Final Energy/Atom
-7.4097 eV
Corrected Energy
-59.2780 eV
-59.2780 eV = -59.2780 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)