material

PrBr3

ID:

mp-23221

DOI:

10.17188/1199340


Tags: Praseodymium 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
-1.916 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
5.03 g/cm3

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

Decomposes To
Stable
Band Gap
3.428 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
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]
BN (mp-984) <0 0 1> <0 0 1> 0.001 169.2
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.001 124.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.005 323.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.006 56.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.008 251.6
C (mp-48) <1 0 0> <1 0 0> 0.008 287.5
GaN (mp-804) <0 0 1> <0 0 1> 0.008 169.2
Cu (mp-30) <1 1 1> <1 1 0> 0.011 249.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.012 225.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 225.6
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.013 133.8
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.014 124.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.014 323.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.014 225.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.015 225.6
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.015 311.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.024 169.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.024 169.2
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.032 311.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.032 225.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.033 311.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.034 225.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.035 225.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.035 338.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.035 215.6
Al (mp-134) <1 0 0> <1 0 0> 0.036 323.5
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.036 249.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.037 56.4
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.041 124.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.042 225.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.043 359.4
C (mp-48) <0 0 1> <1 0 0> 0.047 215.6
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.047 215.6
GaP (mp-2490) <1 1 0> <1 0 0> 0.049 215.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.050 282.0
Cu (mp-30) <1 0 0> <1 0 0> 0.052 323.5
C (mp-66) <1 1 0> <1 0 1> 0.055 267.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.056 56.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.061 215.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.069 215.6
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.069 124.5
Mg (mp-153) <1 0 1> <1 0 0> 0.076 287.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.078 287.5
Ni (mp-23) <1 1 0> <0 0 1> 0.083 282.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.090 143.8
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.091 311.2
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.092 267.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.093 287.5
Si (mp-149) <1 0 0> <1 0 1> 0.093 267.5
MgO (mp-1265) <1 1 0> <1 1 1> 0.093 252.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 12 28 0 0 0
12 36 28 0 0 0
28 28 53 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
47.4 4.4 -26.9 0 0 0
4.4 47.4 -26.9 0 0 0
-26.9 -26.9 46.8 0 0 0
0 0 0 44.3 0 0
0 0 0 0 44.3 0
0 0 0 0 0 86
Shear Modulus GV
15 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
1.73
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Br Pr_3
Final Energy/Atom
-4.3320 eV
Corrected Energy
-34.6561 eV
-34.6561 eV = -34.6561 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 65077
  • 65078
  • 31583

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)