material

PbBr2

ID:

mp-28077

DOI:

10.17188/1202200


Tags: Lead 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
-0.919 eV

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

Energy Above Hull / Atom
0.016 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
6.13 g/cm3

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

Decomposes To
PbBr2
Band Gap
3.138 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.016 83.7
TiO2 (mp-390) <1 0 1> <0 1 0> -0.016 193.2
Al (mp-134) <1 1 1> <1 1 0> -0.011 289.8
Ga2O3 (mp-886) <1 0 0> <0 1 0> -0.010 241.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> -0.009 167.3
TeO2 (mp-2125) <1 0 0> <1 0 1> -0.009 277.1
GdScO3 (mp-5690) <0 1 1> <1 0 0> -0.008 167.3
LiF (mp-1138) <1 1 0> <1 0 1> -0.008 92.4
LiGaO2 (mp-5854) <1 0 1> <1 0 1> -0.007 92.4
CdWO4 (mp-19387) <1 1 0> <1 1 1> -0.006 208.5
CdWO4 (mp-19387) <1 0 0> <0 1 0> -0.006 241.4
MgO (mp-1265) <1 1 1> <0 1 0> -0.006 241.4
Ni (mp-23) <1 0 0> <0 1 0> -0.003 338.0
ZnTe (mp-2176) <1 0 0> <0 1 0> -0.002 338.0
InAs (mp-20305) <1 0 0> <0 1 0> -0.001 338.0
TiO2 (mp-2657) <1 1 0> <1 0 1> -0.001 277.1
BN (mp-984) <0 0 1> <0 0 1> 0.000 234.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 274.1
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.001 193.2
AlN (mp-661) <1 0 1> <1 0 0> 0.001 251.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 234.9
MgO (mp-1265) <1 1 0> <0 1 0> 0.002 289.7
C (mp-66) <1 1 0> <0 1 0> 0.002 144.9
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.002 208.5
ZnO (mp-2133) <1 0 0> <0 1 0> 0.003 289.7
C (mp-48) <0 0 1> <0 1 0> 0.003 241.4
Ge (mp-32) <1 1 0> <1 0 1> 0.003 92.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.003 167.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.003 274.1
GaN (mp-804) <1 0 0> <0 1 1> 0.004 186.5
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.004 241.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.005 251.0
CdS (mp-672) <0 0 1> <0 0 1> 0.006 274.1
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.007 241.4
Mg (mp-153) <1 0 0> <0 1 1> 0.010 186.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.010 251.0
TiO2 (mp-390) <0 0 1> <0 1 1> 0.011 248.7
Mg (mp-153) <0 0 1> <0 0 1> 0.012 78.3
Au (mp-81) <1 1 1> <0 1 0> 0.013 241.4
GaN (mp-804) <1 0 1> <0 1 1> 0.013 310.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.014 313.3
InP (mp-20351) <1 0 0> <1 0 0> 0.015 251.0
GaTe (mp-542812) <1 0 1> <0 0 1> 0.015 195.8
AlN (mp-661) <0 0 1> <0 0 1> 0.017 117.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.017 234.9
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.017 289.8
C (mp-66) <1 0 0> <0 1 0> 0.017 289.7
GaAs (mp-2534) <1 1 0> <1 0 1> 0.018 92.4
GaN (mp-804) <0 0 1> <0 1 0> 0.019 338.0
Te2W (mp-22693) <0 0 1> <0 1 1> 0.020 248.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 2 8 0 0 0
2 -2 -4 0 0 0
8 -4 19 0 0 0
0 0 0 0 0 0
0 0 0 0 8 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
35.4 44.9 -5.8 0 0 0
44.9 -361.5 -88.5 0 0 0
-5.8 -88.5 38.8 0 0 0
0 0 0 3359.2 0 0
0 0 0 0 128.5 0
0 0 0 0 0 5781.2
Shear Modulus GV
4 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
-3 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
29.61
Poisson's Ratio
0.04

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbSbBrF3 (mp-555234) 0.6976 0.000 4
ReTeSeCl4 (mp-866695) 0.7024 0.000 4
ReTeSCl4 (mp-866713) 0.7317 0.000 4
EuRbAsS3 (mp-646129) 0.7029 0.000 4
EuKAsS3 (mp-646548) 0.7114 0.007 4
PbCl2 (mp-23291) 0.4386 0.006 2
Bi2Pd (mp-568746) 0.5513 0.000 2
SnCl2 (mp-569152) 0.4649 0.000 2
SnO2 (mp-562610) 0.5932 0.286 2
SnCl2 (mp-29179) 0.5930 0.001 2
La4Ni3Pb4 (mp-602393) 0.5787 0.167 3
YbFeGe (mp-628705) 0.5098 0.144 3
PbBrCl (mp-22997) 0.5549 0.010 3
RbAg3Se2 (mp-10477) 0.5978 0.000 3
RbAg3Te2 (mp-10481) 0.5725 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Br Pb_d
Final Energy/Atom
-3.2389 eV
Corrected Energy
-38.8662 eV
-38.8662 eV = -38.8662 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36170

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)