material

HgBr2

ID:

mp-23292

DOI:

10.17188/1199399


Tags: Mercury bromide Mercury bromide - LT

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
-0.477 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
5.20 g/cm3

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

Decomposes To
Stable
Band Gap
2.541 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

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]
BN (mp-984) <0 0 1> <0 1 0> 0.001 65.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.002 175.9
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.002 223.8
C (mp-66) <1 1 1> <0 0 1> 0.002 175.9
GaSe (mp-1943) <0 0 1> <0 1 0> 0.002 263.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.003 281.4
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.004 196.3
Te2W (mp-22693) <0 0 1> <0 0 1> 0.005 175.9
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.005 196.3
AlN (mp-661) <1 0 0> <0 0 1> 0.006 140.7
SiC (mp-11714) <1 0 0> <0 0 1> 0.008 281.4
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.008 294.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.008 281.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.008 175.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.009 140.7
Ni (mp-23) <1 0 0> <0 1 1> 0.009 74.6
Ni (mp-23) <1 1 0> <0 0 1> 0.009 35.2
GaAs (mp-2534) <1 1 0> <0 0 1> 0.010 140.7
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.011 196.3
Ag (mp-124) <1 0 0> <0 1 1> 0.011 223.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.013 281.4
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.013 263.1
PbSe (mp-2201) <1 0 0> <1 0 1> 0.013 196.3
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.013 328.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.013 281.4
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.014 223.8
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.014 281.4
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.014 197.3
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.014 263.1
Ge (mp-32) <1 1 0> <0 0 1> 0.014 140.7
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.014 281.4
Al (mp-134) <1 1 0> <0 0 1> 0.015 70.4
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.015 294.4
Ag (mp-124) <1 1 1> <0 1 1> 0.015 149.2
InSb (mp-20012) <1 0 0> <0 1 1> 0.016 223.8
Au (mp-81) <1 0 0> <0 1 1> 0.017 223.8
Au (mp-81) <1 1 1> <0 1 1> 0.017 149.2
CdTe (mp-406) <1 0 0> <0 1 1> 0.017 223.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.018 274.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.018 281.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.018 274.8
GaSb (mp-1156) <1 0 0> <1 0 1> 0.019 196.3
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.019 294.4
SiC (mp-11714) <1 0 1> <1 1 0> 0.020 225.6
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.020 328.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.021 316.6
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.021 236.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.021 70.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.022 70.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.022 351.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 3 2 0 -0 -0
3 9 1 0 -0 -0
2 1 5 0 0 -0
0 0 0 1 -0 -0
-0 -0 0 -0 5 0
-0 -0 -0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
66.5 -23.3 -19.6 0 0 0
-23.3 128.6 -24.7 0 0 0
-19.6 -24.7 216.3 0 0 0
0 0 0 1054.1 0 0
0 0 0 0 203 0
0 0 0 0 0 754.4
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
3.35
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.04438 0.00000
0.00000 0.00000 0.00000 -0.03650 0.00000 0.00000
-0.00197 0.00337 -0.03102 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.03102 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Br Hg
Final Energy/Atom
-1.6646 eV
Corrected Energy
-9.9878 eV
-9.9878 eV = -9.9878 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30290
  • 36158
  • 39319

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)