material

BaHg

ID:

mp-2197

DOI:

10.17188/1197271


Tags: Barium mercury (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
-0.528 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
7.46 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 ↑ ↓

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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 216.1
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 216.1
AlN (mp-661) <0 0 1> <1 0 0> 178.2
AlN (mp-661) <1 0 0> <1 1 0> 226.8
AlN (mp-661) <1 0 1> <1 1 1> 123.5
AlN (mp-661) <1 1 0> <1 1 0> 226.8
AlN (mp-661) <1 1 1> <1 1 0> 201.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 142.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 216.1
GaAs (mp-2534) <1 0 0> <1 0 0> 160.4
GaAs (mp-2534) <1 1 0> <1 1 0> 277.2
GaAs (mp-2534) <1 1 1> <1 1 1> 216.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 160.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 226.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 216.1
GaN (mp-804) <0 0 1> <1 1 0> 176.4
GaN (mp-804) <1 0 0> <1 1 0> 176.4
GaN (mp-804) <1 0 1> <1 1 0> 126.0
GaN (mp-804) <1 1 0> <1 1 0> 226.8
GaN (mp-804) <1 1 1> <1 1 0> 151.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 92.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 226.8
KCl (mp-23193) <1 0 0> <1 0 0> 160.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 303.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 303.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 100.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 142.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 249.5
KCl (mp-23193) <1 1 0> <1 1 0> 226.8
KCl (mp-23193) <1 1 1> <1 1 1> 216.1
InAs (mp-20305) <1 0 0> <1 0 0> 160.4
InAs (mp-20305) <1 1 0> <1 1 0> 226.8
InAs (mp-20305) <1 1 1> <1 1 1> 277.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 160.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 277.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 216.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 142.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 201.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 320.8
CdS (mp-672) <0 0 1> <1 0 0> 124.8
CdS (mp-672) <1 0 0> <1 0 0> 89.1
CdS (mp-672) <1 0 1> <1 0 0> 196.0
LiF (mp-1138) <1 1 0> <1 1 0> 201.6
LiF (mp-1138) <1 1 1> <1 0 0> 320.8
LiF (mp-1138) <1 0 0> <1 0 0> 142.6
Te2W (mp-22693) <0 0 1> <1 1 0> 201.6
Te2W (mp-22693) <0 1 1> <1 1 0> 176.4
Te2W (mp-22693) <1 1 0> <1 1 0> 226.8
YVO4 (mp-19133) <0 0 1> <1 1 1> 154.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 226.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -1.638 37.705 1.273 7.226
pack_evans_james -1.638 37.707 0.141 3.746
vinet -1.639 37.678 1.300 5.740
tait -1.638 37.678 0.143 5.899
birch_euler -1.638 37.698 0.160 0.764
pourier_tarantola -1.640 37.668 0.025 2.793
birch_lagrange -1.643 37.700 0.093 6.346
murnaghan -1.638 37.750 0.137 3.599
Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.028 4
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.025 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
GdTl (mp-19966) 0.0000 0.000 2
CeTe (mp-1008752) 0.0000 0.122 2
RbI (mp-23302) 0.0000 0.050 2
KBr (mp-570891) 0.0000 0.073 2
CsAu (mp-2667) 0.0000 0.000 2
LiZn2Ir (mp-867253) 0.0000 0.000 3
Sc2MnC (mp-999257) 0.0000 0.878 3
Zn2RhPt (mp-977427) 0.0000 0.000 3
GaSiRu2 (mp-865615) 0.0000 0.000 3
LiEr2Tl (mp-976744) 0.0000 0.004 3
Ge (mp-998883) 0.0000 0.346 1
Ni (mp-1008728) 0.0000 0.097 1
Si (mp-1014212) 0.0000 0.541 1
Cu (mp-998890) 0.0000 0.034 1
Al (mp-998860) 0.0000 0.095 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Hg
Final Energy/Atom
-1.6433 eV
Corrected Energy
-3.2865 eV
-3.2865 eV = -3.2865 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 615923
  • 58654

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)