material

HgPd3

ID:

mp-863720

DOI:

10.17188/1309907


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
Non-magnetic
Formation Energy / Atom
-0.125 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
12.90 g/cm3

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

Decomposes To
Stable
Band Gap
0.108 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
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]
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 186.4
Mg (mp-153) <0 0 1> <1 1 1> 0.000 114.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 33.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 46.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.001 186.4
CdS (mp-672) <0 0 1> <1 1 1> 0.007 199.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.008 33.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.008 46.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.010 256.4
CdSe (mp-2691) <1 1 1> <1 1 1> 0.012 199.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.012 114.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.012 114.2
Ni (mp-23) <1 1 0> <1 1 0> 0.014 69.9
Ni (mp-23) <1 1 1> <1 1 1> 0.015 85.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.015 313.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.018 256.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.021 199.8
BN (mp-984) <0 0 1> <1 1 1> 0.024 114.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.028 199.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.029 313.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.031 199.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.032 329.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.033 98.9
CdS (mp-672) <1 0 1> <1 1 0> 0.037 163.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.038 82.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.040 256.4
Ge (mp-32) <1 0 0> <1 0 0> 0.043 33.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.044 148.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.045 28.5
Cu (mp-30) <1 0 0> <1 0 0> 0.046 65.9
Ge (mp-32) <1 1 0> <1 1 0> 0.046 46.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.046 28.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.046 46.6
Si (mp-149) <1 0 0> <1 0 0> 0.049 148.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.051 131.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.051 209.7
PbSe (mp-2201) <1 1 1> <1 1 1> 0.056 199.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.060 93.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.070 233.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.071 214.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.072 233.0
Al (mp-134) <1 0 0> <1 0 0> 0.073 16.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.076 69.9
Al (mp-134) <1 1 0> <1 1 0> 0.079 23.3
Si (mp-149) <1 1 0> <1 1 0> 0.079 256.4
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.079 247.2
Al (mp-134) <1 1 1> <1 1 1> 0.081 28.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.081 199.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.083 23.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.086 131.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
151 126 126 0 0 0
126 151 126 0 0 0
126 126 151 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
27.5 -12.5 -12.5 0 0 0
-12.5 27.5 -12.5 0 0 0
-12.5 -12.5 27.5 0 0 0
0 0 0 18.2 0 0
0 0 0 0 18.2 0
0 0 0 0 0 18.2
Shear Modulus GV
38 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
3.15
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Hg Pd
Final Energy/Atom
-4.0805 eV
Corrected Energy
-16.3220 eV
-16.3220 eV = -16.3220 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)