material

HgBr

ID:

mp-23177

DOI:

10.17188/1199297


Tags: Mercury(I) bromide Dimercury(I) bromide Kuzminite

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
-0.427 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
6.68 g/cm3

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

Decomposes To
Stable
Band Gap
2.256 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%)

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 0 0> <0 0 1> 0.000 24.6
InP (mp-20351) <1 0 0> <0 0 1> 0.000 319.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.001 196.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.001 123.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.002 238.6
C (mp-48) <1 0 1> <0 0 1> 0.002 319.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 196.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.003 196.9
Te2W (mp-22693) <0 0 1> <0 0 1> 0.003 221.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.004 123.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.004 221.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.004 221.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.004 196.9
Al (mp-134) <1 1 1> <0 0 1> 0.004 196.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.005 123.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.005 221.5
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.007 184.2
SiC (mp-11714) <1 0 0> <1 1 1> 0.009 249.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.010 196.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.010 123.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.010 221.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.012 221.5
C (mp-48) <1 1 1> <1 0 1> 0.012 306.9
AlN (mp-661) <1 0 1> <0 0 1> 0.012 270.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.013 123.0
BN (mp-984) <1 0 1> <0 0 1> 0.013 319.9
BN (mp-984) <1 0 0> <0 0 1> 0.015 270.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.016 319.9
GaN (mp-804) <1 1 1> <0 0 1> 0.017 123.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.017 123.0
C (mp-48) <0 0 1> <1 0 0> 0.018 168.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.019 196.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.021 337.4
Ag (mp-124) <1 0 0> <0 0 1> 0.022 221.5
BN (mp-984) <0 0 1> <0 0 1> 0.023 172.3
Mg (mp-153) <1 1 1> <0 0 1> 0.024 123.0
BN (mp-984) <1 1 1> <1 1 0> 0.025 238.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.026 196.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.032 270.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.032 196.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.033 306.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.033 123.0
Ni (mp-23) <1 1 0> <1 0 1> 0.035 122.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.036 221.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.036 172.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.037 221.5
Au (mp-81) <1 0 0> <0 0 1> 0.038 221.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.039 221.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.040 238.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.045 369.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
10 5 10 0 0 0
5 10 10 0 0 0
10 10 70 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
151.7 -72.4 -11 0 0 0
-72.4 151.7 -11 0 0 0
-11 -11 17.3 0 0 0
0 0 0 287.3 0 0
0 0 0 0 287.3 0
0 0 0 0 0 173.9
Shear Modulus GV
7 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
4.99
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Br Hg
Final Energy/Atom
-1.3937 eV
Corrected Energy
-5.5750 eV
-5.5750 eV = -5.5750 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23721
  • 157980
  • 31174
  • 36196

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)