material

Ba2Hg

ID:

mp-8094

DOI:

10.17188/1282197


Tags: Barium mercury (2/1)

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
-0.374 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
5.68 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.000 72.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.001 163.9
C (mp-48) <1 1 1> <1 0 1> 0.003 67.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.004 145.7
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.006 273.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.007 92.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.009 18.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.009 93.9
ZnO (mp-2133) <1 1 0> <1 0 1> 0.009 270.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.010 163.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.010 72.9
PbS (mp-21276) <1 1 0> <0 0 1> 0.014 255.0
Al (mp-134) <1 0 0> <0 0 1> 0.018 145.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.018 260.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.019 195.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.022 163.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.024 127.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.030 273.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.034 130.3
C (mp-48) <0 0 1> <0 0 1> 0.035 127.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.035 36.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.036 145.7
GaSb (mp-1156) <1 1 0> <1 0 0> 0.040 325.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.044 163.9
Te2W (mp-22693) <1 0 1> <1 0 1> 0.051 202.9
Ge (mp-32) <1 0 0> <0 0 1> 0.052 163.9
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.054 260.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.055 325.7
C (mp-66) <1 0 0> <0 0 1> 0.055 163.9
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.056 281.7
Te2W (mp-22693) <1 0 0> <1 0 0> 0.060 195.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.064 291.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.069 184.2
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.071 260.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.074 67.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.081 346.1
CdS (mp-672) <1 0 0> <0 0 1> 0.090 145.7
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.090 260.6
InP (mp-20351) <1 1 0> <0 0 1> 0.093 255.0
AlN (mp-661) <1 1 1> <0 0 1> 0.100 309.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.103 72.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.105 325.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.116 273.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.117 276.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.118 276.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.122 291.4
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.122 163.9
CdS (mp-672) <1 0 1> <1 0 0> 0.124 65.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.127 309.6
Mg (mp-153) <1 0 0> <0 0 1> 0.128 182.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 10 9 0 0 0
10 33 9 0 0 0
9 9 23 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
35.8 -8 -10.5 0 0 0
-8 35.8 -10.5 0 0 0
-10.5 -10.5 50.8 0 0 0
0 0 0 115.3 0 0
0 0 0 0 115.3 0
0 0 0 0 0 104.6
Shear Modulus GV
9 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Hg
Final Energy/Atom
-1.7598 eV
Corrected Energy
-5.2795 eV
-5.2795 eV = -5.2795 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30084
  • 615926

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)