material

Hg4Pt

ID:

mp-936

DOI:

10.17188/1268525


Tags: Mercury platinum (4/1) Mercury platinum (4/1) - beta

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
-0.098 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
12.72 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
Im3m [229]
Hall
-I 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al (mp-134) <1 0 0> <1 0 0> 0.000 81.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 163.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 230.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 326.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.003 70.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.004 40.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.004 57.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.005 70.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.005 326.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.005 230.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.006 70.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.009 81.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.009 282.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.011 282.6
Au (mp-81) <1 1 1> <1 1 1> 0.012 211.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.016 173.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.017 211.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.018 326.3
BN (mp-984) <0 0 1> <1 1 1> 0.021 70.6
GaN (mp-804) <0 0 1> <1 0 0> 0.022 285.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.027 163.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.041 326.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.045 173.0
GaP (mp-2490) <1 1 1> <1 1 1> 0.046 211.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.053 173.0
Ag (mp-124) <1 1 1> <1 1 1> 0.056 211.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.058 163.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.059 163.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.065 244.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.067 244.7
CdS (mp-672) <0 0 1> <1 1 0> 0.072 230.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.084 285.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.085 285.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.093 163.1
GaN (mp-804) <1 0 0> <1 0 0> 0.096 203.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.114 230.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.125 115.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.127 173.0
Te2W (mp-22693) <1 0 1> <1 0 0> 0.140 203.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.146 326.3
Mg (mp-153) <0 0 1> <1 0 0> 0.147 285.5
Mg (mp-153) <1 0 0> <1 0 0> 0.155 203.9
LaF3 (mp-905) <0 0 1> <1 1 0> 0.157 230.7
AlN (mp-661) <1 0 0> <1 0 0> 0.163 285.5
Ge (mp-32) <1 0 0> <1 0 0> 0.165 163.1
C (mp-66) <1 0 0> <1 0 0> 0.172 163.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.172 282.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.174 81.6
AlN (mp-661) <0 0 1> <1 0 0> 0.182 203.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.183 173.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 49 49 -0 0 0
49 79 49 -0 -0 0
49 49 79 -0 0 0
-0 -0 -0 42 0 -0
0 -0 0 0 42 -0
0 0 0 -0 -0 42
Compliance Tensor Sij (10-12Pa-1)
24 -9.2 -9.2 0 0 0
-9.2 24 -9.2 0 0 0
-9.2 -9.2 24 0 0 0
0 0 0 23.9 0 0
0 0 0 0 23.9 0
0 0 0 0 0 23.9
Shear Modulus GV
31 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
1.37
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: Pt Hg
Final Energy/Atom
-1.5516 eV
Corrected Energy
-7.7582 eV
-7.7582 eV = -7.7582 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 659824
  • 639148
  • 108762
  • 150772

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)