material

Sc3Hg

ID:

mp-861910

DOI:

10.17188/1309308


Material Details

Final Magnetic Moment
1.960 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.226 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
6.10 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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.002 139.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.006 66.5
TiO2 (mp-390) <1 0 1> <1 0 0> 0.007 199.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.008 287.8
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.008 287.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.013 33.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.016 166.2
Mg (mp-153) <0 0 1> <0 0 1> 0.016 34.9
InP (mp-20351) <1 1 1> <0 0 1> 0.017 244.5
Mg (mp-153) <1 0 0> <1 0 0> 0.019 33.2
Mg (mp-153) <1 1 0> <1 1 0> 0.019 57.6
AlN (mp-661) <1 1 1> <1 0 0> 0.020 199.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.022 172.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.024 230.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.029 172.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.033 314.3
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.037 287.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.039 244.5
BN (mp-984) <0 0 1> <0 0 1> 0.042 104.8
Te2W (mp-22693) <1 0 1> <1 0 0> 0.046 99.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.049 172.7
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.050 139.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.052 34.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.053 34.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.054 314.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.057 314.3
C (mp-48) <1 0 1> <1 0 0> 0.061 99.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.062 244.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.065 104.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.072 172.7
Al (mp-134) <1 1 0> <1 0 0> 0.077 232.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.077 332.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.078 232.6
AlN (mp-661) <0 0 1> <1 0 1> 0.083 192.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.085 244.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.087 199.4
Ag (mp-124) <1 0 0> <1 0 1> 0.094 241.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.100 172.7
Ge (mp-32) <1 1 0> <1 0 0> 0.102 332.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.103 166.2
KCl (mp-23193) <1 1 0> <1 0 0> 0.117 232.6
ZnO (mp-2133) <0 0 1> <1 0 1> 0.119 337.5
Mg (mp-153) <1 1 1> <0 0 1> 0.120 244.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.122 232.6
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.136 287.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.141 139.7
Au (mp-81) <1 0 0> <1 0 1> 0.141 241.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.143 232.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.144 244.5
GaN (mp-804) <1 0 0> <1 0 0> 0.147 33.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
111 44 41 0 0 0
44 111 41 0 0 0
41 41 118 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
11.4 -3.4 -2.8 0 0 0
-3.4 11.4 -2.8 0 0 0
-2.8 -2.8 10.4 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29.6
Shear Modulus GV
35 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Hg
Final Energy/Atom
-5.0495 eV
Corrected Energy
-40.3963 eV
-40.3963 eV = -40.3963 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)