material

Ba2Hg
ID:

mp-8094
DOI:

10.17188/1282197

Tags: Barium mercury (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
NM
Formation Energy / Atom
-0.384 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

Electronic Structure

Topological data for ICSD ID 30084 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaI2 (mp-23194) 0.2223 0.000 2
Ba2Cd (mp-8093) 0.0775 0.000 2
NdI2 (mp-28753) 0.3736 0.000 2
Ba2Zn (mp-1018178) 0.0466 0.000 2
Sr2Mg (mp-1097933) 0.2838 0.026 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Hg
Final Energy/Atom
-1.7645 eV
Corrected Energy
-5.2936 eV
-5.2936 eV = -5.2936 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 30084
  • 615926
Submitted by
User remarks:
  • Barium mercury (2/1)

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)