material

Sc2TcAu

ID:

mp-862378

DOI:

10.17188/1309439


Material Details

Final Magnetic Moment
0.001 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
-0.504 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
8.82 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 218.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.008 75.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.009 123.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.010 43.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.010 61.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.010 75.8
C (mp-48) <0 0 1> <1 1 1> 0.011 227.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.011 350.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.013 185.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.013 227.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.017 43.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.018 61.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.018 75.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.024 306.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.024 306.5
AlN (mp-661) <0 0 1> <1 1 1> 0.027 75.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.030 350.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.030 43.8
Au (mp-81) <1 0 0> <1 0 0> 0.033 87.6
Al (mp-134) <1 1 0> <1 1 0> 0.033 185.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.034 303.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.035 306.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.036 185.8
GaAs (mp-2534) <1 1 1> <1 1 1> 0.036 227.5
C (mp-66) <1 0 0> <1 0 0> 0.046 218.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.050 61.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.052 350.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.054 218.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.067 175.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.074 218.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.085 185.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.094 218.9
Ge (mp-32) <1 1 0> <1 1 0> 0.097 185.8
Ge (mp-32) <1 1 1> <1 1 1> 0.098 227.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.102 43.8
Ag (mp-124) <1 0 0> <1 0 0> 0.103 87.6
Ni (mp-23) <1 0 0> <1 0 0> 0.104 218.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.108 306.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.112 185.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.117 75.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.119 303.4
Cu (mp-30) <1 1 0> <1 0 0> 0.121 350.3
InP (mp-20351) <1 0 0> <1 0 0> 0.125 175.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.126 306.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.142 185.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.142 185.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.143 227.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.148 247.7
BN (mp-984) <0 0 1> <1 1 0> 0.150 247.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.152 350.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 92 92 0 0 0
92 173 92 0 0 0
92 92 173 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.2 -3.2 0 0 0
-3.2 9.2 -3.2 0 0 0
-3.2 -3.2 9.2 0 0 0
0 0 0 18.3 0 0
0 0 0 0 18.3 0
0 0 0 0 0 18.3
Shear Modulus GV
49 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Tc_pv Au
Final Energy/Atom
-7.0770 eV
Corrected Energy
-28.3082 eV
-28.3082 eV = -28.3082 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)