material

YHg2

ID:

mp-30725

DOI:

10.17188/1205084


Tags: Mercury yttrium (2/1)

Material Details

Final Magnetic Moment
0.003 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
-0.405 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.002 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
11.03 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
YHg3 + YHg
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
P6/mmm [191]
Hall
-P 6 2
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]
Ni (mp-23) <1 1 1> <0 0 1> 0.001 21.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.008 326.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.020 192.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.020 274.7
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.021 356.0
Al (mp-134) <1 0 0> <1 1 1> 0.024 146.4
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.025 146.4
C (mp-48) <1 0 0> <1 0 0> 0.027 154.5
C (mp-48) <1 1 0> <1 1 0> 0.028 267.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.030 188.8
Al (mp-134) <1 1 1> <0 0 1> 0.031 85.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.033 223.2
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.037 136.9
NaCl (mp-22862) <1 0 0> <1 1 1> 0.038 292.8
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.044 73.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.047 188.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.052 137.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.053 68.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.053 291.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.053 188.8
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.054 103.0
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.058 118.9
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.059 223.2
ZnO (mp-2133) <1 0 1> <1 1 1> 0.066 219.6
Al (mp-134) <1 1 0> <1 0 0> 0.070 68.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.077 51.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.079 85.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.084 277.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.084 85.3
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.085 219.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.085 85.3
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.089 191.7
Cu (mp-30) <1 0 0> <0 0 1> 0.092 234.7
MgO (mp-1265) <1 0 0> <1 1 1> 0.092 36.6
C (mp-48) <0 0 1> <0 0 1> 0.093 21.3
AlN (mp-661) <1 0 0> <1 0 1> 0.095 109.5
TiO2 (mp-390) <0 0 1> <1 1 1> 0.098 73.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.108 137.3
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.114 292.8
TiO2 (mp-390) <1 1 1> <1 1 0> 0.125 267.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.126 327.1
Ni (mp-23) <1 1 0> <1 0 0> 0.127 17.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.127 188.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.128 208.1
C (mp-48) <1 1 1> <1 1 0> 0.128 267.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.130 154.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.133 277.3
PbS (mp-21276) <1 1 0> <1 0 0> 0.134 51.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.149 188.8
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.153 136.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 57 38 0 0 0
57 125 38 0 0 0
38 38 83 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
10.7 -3.9 -3.2 0 0 0
-3.9 10.7 -3.2 0 0 0
-3.2 -3.2 15 0 0 0
0 0 0 42.1 0 0
0 0 0 0 42.1 0
0 0 0 0 0 29.2
Shear Modulus GV
30 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Hg Y_sv
Final Energy/Atom
-2.7632 eV
Corrected Energy
-8.2896 eV
-8.2896 eV = -8.2896 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104368

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)