material

ZnBr2

ID:

mp-569960

DOI:

10.17188/1275388


Tags: Zinc bromide

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
Non-magnetic
Formation Energy / Atom
-0.825 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.086 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
4.05 g/cm3

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

Decomposes To
ZnBr2
Band Gap
3.285 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 201.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 201.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 201.0
AlN (mp-661) <1 0 1> <1 0 0> 0.003 252.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.003 238.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.005 252.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.007 12.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.009 238.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.009 87.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.010 37.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.010 87.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.013 263.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.013 301.5
C (mp-66) <1 1 1> <0 0 1> 0.014 87.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.015 163.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.015 263.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.017 87.9
NaCl (mp-22862) <1 0 0> <1 0 1> 0.018 254.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.019 238.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.020 252.0
CdTe (mp-406) <1 1 0> <1 0 0> 0.021 252.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.021 252.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.021 252.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.023 252.0
TePb (mp-19717) <1 1 0> <1 0 0> 0.024 252.0
Mg (mp-153) <0 0 1> <0 0 1> 0.027 113.1
Ge (mp-32) <1 0 0> <0 0 1> 0.029 263.8
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.037 252.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.038 201.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.038 100.5
C (mp-48) <1 0 1> <0 0 1> 0.044 238.7
GaSe (mp-1943) <1 0 0> <0 0 1> 0.046 201.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.046 201.0
Al (mp-134) <1 0 0> <0 0 1> 0.046 263.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.050 163.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.050 188.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.050 201.0
Ge (mp-32) <1 1 0> <0 0 1> 0.052 188.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.054 263.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.055 252.0
BN (mp-984) <1 0 0> <0 0 1> 0.057 251.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.058 314.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.058 314.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.058 113.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.059 113.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.061 252.0
BN (mp-984) <1 1 0> <0 0 1> 0.061 100.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.065 138.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.066 314.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.066 188.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 20 -1 -0 -0 0
20 45 -1 0 0 0
-1 -1 3 0 0 -0
-0 0 0 0 0 0
-0 0 0 0 0 -0
0 0 -0 0 -0 13
Compliance Tensor Sij (10-12Pa-1)
28.8 -12.9 8.9 59 0 0
-12.9 28.8 8.9 -59 0 0
8.9 8.9 404.6 0 0 0
59 -59 0 4166.6 0 0
0 0 0 0 4166.6 117.9
0 0 0 0 117.9 83.2
Shear Modulus GV
8 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
69.31
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Zn Br
Final Energy/Atom
-2.3355 eV
Corrected Energy
-7.0064 eV
-7.0064 eV = -7.0064 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26080
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)