material

YHg

ID:

mp-2399

DOI:

10.17188/1199848


Tags: Mercury yttrium (1/1)

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
-0.507 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
9.21 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]
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 349.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.005 349.1
Au (mp-81) <1 0 0> <1 0 0> 0.006 69.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.008 55.9
GaN (mp-804) <1 0 1> <1 0 0> 0.011 209.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.014 349.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.014 251.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.021 169.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.031 177.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.037 209.5
Mg (mp-153) <1 0 0> <1 0 0> 0.037 83.8
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.038 335.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.039 316.0
Ag (mp-124) <1 0 0> <1 0 0> 0.040 69.8
Ni (mp-23) <1 0 0> <1 0 0> 0.042 111.7
Ni (mp-23) <1 1 0> <1 1 0> 0.045 158.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.050 125.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.051 223.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.054 125.7
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.057 335.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.058 177.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.066 158.0
C (mp-48) <0 0 1> <1 1 0> 0.077 79.0
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.081 335.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.083 48.4
Mg (mp-153) <1 0 1> <1 0 0> 0.089 209.5
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.090 169.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.093 125.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.097 314.4
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.101 138.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.103 125.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.105 27.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.105 223.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.110 111.7
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.113 290.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.115 139.6
AlN (mp-661) <1 1 1> <1 1 0> 0.118 197.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.121 355.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.123 125.7
Ag (mp-124) <1 1 0> <1 1 0> 0.124 217.2
Cu (mp-30) <1 1 1> <1 0 0> 0.130 251.4
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.131 98.7
GaN (mp-804) <1 1 0> <1 1 0> 0.134 59.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.135 39.5
GaAs (mp-2534) <1 1 1> <1 1 1> 0.137 169.3
PbS (mp-21276) <1 1 1> <1 1 0> 0.143 316.0
SiC (mp-11714) <1 1 1> <1 1 0> 0.143 217.2
InP (mp-20351) <1 0 0> <1 0 0> 0.155 69.8
CdS (mp-672) <1 0 1> <1 0 0> 0.163 321.2
BN (mp-984) <1 1 1> <1 1 0> 0.167 335.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 54 54 0 0 0
54 88 54 0 0 0
54 54 88 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
21.2 -8 -8 0 0 0
-8 21.2 -8 0 0 0
-8 -8 21.2 0 0 0
0 0 0 28.1 0 0
0 0 0 0 28.1 0
0 0 0 0 0 28.1
Shear Modulus GV
28 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Y_sv Hg
Final Energy/Atom
-3.8930 eV
Corrected Energy
-7.7861 eV
-7.7861 eV = -7.7861 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639300
  • 104367

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)