material

ScHg3

ID:

mp-30722

DOI:

10.17188/1205081


Tags: Mercury scandium (3/1)

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
Unknown
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
12.02 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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.006 328.5
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.007 132.1
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.010 275.3
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.011 242.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.016 255.5
AlN (mp-661) <0 0 1> <0 0 1> 0.020 109.5
C (mp-48) <1 0 1> <1 0 0> 0.037 159.0
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.039 145.2
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.049 338.8
Au (mp-81) <1 1 0> <1 1 1> 0.049 198.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.056 182.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.057 255.5
BN (mp-984) <0 0 1> <0 0 1> 0.058 146.0
C (mp-48) <0 0 1> <0 0 1> 0.059 36.5
CsI (mp-614603) <1 1 0> <1 1 1> 0.060 264.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.068 182.5
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.071 222.5
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.074 145.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.074 182.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.086 222.5
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.088 290.4
Ag (mp-124) <1 1 0> <1 1 1> 0.091 198.2
Cu (mp-30) <1 0 0> <1 0 0> 0.095 159.0
WS2 (mp-224) <1 0 0> <0 0 1> 0.099 182.5
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.103 275.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.110 109.5
TiO2 (mp-390) <1 0 0> <1 1 0> 0.111 110.1
Al (mp-134) <1 1 0> <0 0 1> 0.111 182.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.112 255.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.113 190.7
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.114 330.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.118 109.5
InP (mp-20351) <1 1 0> <1 1 1> 0.129 198.2
ZnO (mp-2133) <1 1 0> <0 0 1> 0.129 182.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.131 109.5
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.137 145.2
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.138 242.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.139 286.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.140 286.1
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.143 330.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.146 127.2
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.152 254.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.155 254.3
GaN (mp-804) <0 0 1> <0 0 1> 0.158 36.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.164 182.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.166 182.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.166 159.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.168 255.5
SiC (mp-11714) <1 0 1> <0 0 1> 0.169 292.0
CdS (mp-672) <1 0 0> <1 0 0> 0.172 286.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 53 47 0 0 0
53 84 47 0 0 0
47 47 114 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
21.3 -11.1 -4.2 0 0 0
-11.1 21.3 -4.2 0 0 0
-4.2 -4.2 12.3 0 0 0
0 0 0 45.7 0 0
0 0 0 0 45.7 0
0 0 0 0 0 64.7
Shear Modulus GV
21 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.32
Poisson's Ratio
0.36

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
-2.0363 eV
Corrected Energy
-16.2902 eV
-16.2902 eV = -16.2902 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104343

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)