material

Sc3Tc
ID:

mp-861889
DOI:

10.17188/1309292

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
-0.072 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
We have not yet calculated a detailed bandstructure for this material
  • 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%)

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

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.6324 0.028 4
CrFeCoNi (mp-1012640) 0.4042 0.057 4
ScHg3 (mp-30722) 0.1452 0.000 2
ThMg3 (mp-979263) 0.1677 0.040 2
Tl3Ge (mp-981310) 0.0971 0.166 2
SmMg3 (mp-972494) 0.1514 0.017 2
Ca3Tl (mp-984744) 0.1517 0.004 2
Cr7Ni20Mo3 (mp-768654) 0.5677 0.014 3
Cr8Ni50Mo17 (mp-766895) 0.5408 0.027 3
Cr11Ni40Mo9 (mp-766580) 0.5427 0.019 3
Zn2CuAu (mp-12759) 0.3463 0.000 3
FeNiPt2 (mp-13463) 0.5669 0.000 3
Er (mp-99) 0.3199 0.000 1
Tm (mp-143) 0.3251 0.000 1
Be (mp-87) 0.3247 0.000 1
Ho (mp-144) 0.3187 0.000 1
Tl (mp-972351) 0.3046 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
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Tc_pv
Final Energy/Atom
-7.4092 eV
Corrected Energy
-59.2738 eV
-59.2738 eV = -59.2738 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)