material

CdBr2

ID:

mp-27934

DOI:

10.17188/1202089

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Cadmium 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
Unknown
Formation Energy / Atom
-0.890 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
4.41 g/cm3

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

Decomposes To
Stable
Band Gap
2.938 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 57.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 273.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.001 186.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.004 57.5
C (mp-48) <0 0 1> <0 0 1> 0.005 100.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.005 273.1
Cu (mp-30) <1 1 1> <0 0 1> 0.005 273.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.009 230.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.009 290.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.011 57.5
Au (mp-81) <1 1 1> <0 0 1> 0.012 273.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.013 230.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.016 230.0
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.016 201.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.018 100.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.023 100.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.023 230.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.023 57.5
Al (mp-134) <1 0 0> <0 0 1> 0.025 115.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.026 57.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.028 330.6
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.030 201.2
TiO2 (mp-390) <0 0 1> <1 0 1> 0.034 299.1
Ag (mp-124) <1 1 1> <0 0 1> 0.037 273.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.039 230.0
Te2W (mp-22693) <0 1 0> <0 0 1> 0.040 215.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.043 115.0
Ge (mp-32) <1 0 0> <0 0 1> 0.044 230.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.044 258.7
GaN (mp-804) <0 0 1> <0 0 1> 0.045 172.5
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.046 230.0
InP (mp-20351) <1 1 1> <0 0 1> 0.046 186.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.048 215.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.049 215.6
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.049 273.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.050 115.0
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.051 215.6
SiC (mp-7631) <1 0 0> <1 0 1> 0.052 239.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.053 230.0
Al (mp-134) <1 1 0> <0 0 1> 0.053 115.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.056 301.8
C (mp-66) <1 1 0> <0 0 1> 0.057 71.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.060 215.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.062 230.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.064 301.8
CdS (mp-672) <0 0 1> <0 0 1> 0.065 186.8
Mg (mp-153) <1 1 1> <0 0 1> 0.067 273.1
BN (mp-984) <1 1 1> <1 0 0> 0.069 232.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.069 273.1
Mg (mp-153) <1 0 0> <0 0 1> 0.070 215.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 14 4 -0 0 0
14 36 4 -0 0 0
4 4 8 0 0 0
0 0 0 1 0 -0
0 0 0 0 1 -0
0 0 0 -0 0 11
Compliance Tensor Sij (10-12Pa-1)
34 -11.6 -12.1 0 0 0
-11.6 34 -12.1 0 0 0
-12.1 -12.1 141.7 0 0 0
0 0 0 1976.1 0 0
0 0 0 0 1976.1 0
0 0 0 0 0 91.3
Shear Modulus GV
6 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
22.89
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.00330 0.00000
0.00000 0.00000 0.00000 -0.00330 0.00000 0.00000
-0.00049 -0.00049 0.00131 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00131 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.90 -0.00 0.00
-0.00 3.90 0.00
0.00 0.00 2.80
Dielectric Tensor εij (total)
9.59 -0.00 0.00
-0.00 9.59 0.00
0.00 0.00 3.26
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.54
Polycrystalline dielectric constant εpoly
(total)
7.48
Refractive Index n
1.88
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Br Cd
Final Energy/Atom
-2.2813 eV
Corrected Energy
-13.6876 eV
-13.6876 eV = -13.6876 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25782

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)