material

ScHg

ID:

mp-11471

DOI:

10.17188/1187863


Tags: Mercury scandium (1/1)

Material Details

Final Magnetic Moment
0.225 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
-0.427 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
9.28 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
Pm3m [221]
Hall
-P 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%)

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]
Ge (mp-32) <1 1 0> <1 1 0> 0.000 140.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.004 62.3
CdS (mp-672) <1 1 0> <1 1 0> 0.005 299.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.009 62.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.010 140.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.012 70.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.013 86.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.017 112.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.021 194.1
Mg (mp-153) <1 1 0> <1 1 0> 0.025 316.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.028 140.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.033 62.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.036 87.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.046 281.7
Te2W (mp-22693) <0 1 1> <1 0 0> 0.056 174.3
NaCl (mp-22862) <1 1 1> <1 1 0> 0.063 281.7
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.064 112.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.064 161.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.073 280.3
Ni (mp-23) <1 0 0> <1 0 0> 0.074 12.5
Ni (mp-23) <1 1 0> <1 1 0> 0.081 17.6
Ni (mp-23) <1 1 1> <1 1 1> 0.084 21.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.090 21.6
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.095 158.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.096 193.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.098 224.1
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.102 311.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.103 112.1
GaN (mp-804) <1 1 0> <1 1 0> 0.105 316.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.116 74.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.119 64.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.119 112.1
ZnO (mp-2133) <1 1 0> <1 0 0> 0.122 211.7
BN (mp-984) <0 0 1> <1 1 1> 0.124 21.6
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.126 86.3
CaCO3 (mp-3953) <1 1 1> <1 1 1> 0.128 151.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.132 158.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.132 311.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.132 273.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.136 194.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.139 112.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.142 211.7
BN (mp-984) <1 0 1> <1 1 0> 0.149 158.5
C (mp-48) <1 0 1> <1 1 0> 0.151 158.5
CdS (mp-672) <1 1 1> <1 0 0> 0.153 211.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.156 112.1
SiC (mp-8062) <1 1 1> <1 0 0> 0.161 261.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.166 186.8
GaTe (mp-542812) <1 0 0> <1 0 0> 0.172 224.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.172 62.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
94 67 67 0 0 0
67 94 67 0 0 0
67 67 94 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
26.2 -10.9 -10.9 0 0 0
-10.9 26.2 -10.9 0 0 0
-10.9 -10.9 26.2 0 0 0
0 0 0 20.8 0 0
0 0 0 0 20.8 0
0 0 0 0 0 20.8
Shear Modulus GV
34 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
2.22
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Hg
Final Energy/Atom
-3.7440 eV
Corrected Energy
-7.4879 eV
-7.4879 eV = -7.4879 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104342

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)