material

PrCl3

ID:

mp-23211

DOI:

10.17188/1199330


Tags: Praseodymium chloride Praseodymium trichloride

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
-2.744 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
3.85 g/cm3

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

Decomposes To
Stable
Band Gap
4.344 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]
C (mp-48) <0 0 1> <0 0 1> 0.005 148.3
AlN (mp-661) <1 0 0> <1 0 1> 0.010 236.8
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.012 260.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.014 260.6
Mg (mp-153) <0 0 1> <1 0 0> 0.016 228.0
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.022 225.6
Mg (mp-153) <1 0 1> <1 0 0> 0.023 358.3
Cu (mp-30) <1 0 0> <1 1 0> 0.027 169.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.029 65.1
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.030 260.6
GaN (mp-804) <1 1 1> <1 1 0> 0.034 338.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.034 148.3
Au (mp-81) <1 1 0> <1 0 1> 0.037 295.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.038 65.1
BN (mp-984) <0 0 1> <1 0 0> 0.040 32.6
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.044 225.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.045 195.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.047 195.4
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.048 225.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.050 195.4
AlN (mp-661) <0 0 1> <1 0 0> 0.050 260.6
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.051 282.1
CdS (mp-672) <1 0 1> <1 0 1> 0.051 295.9
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.053 177.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.054 228.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.055 228.0
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.055 97.7
Ag (mp-124) <1 1 0> <1 0 1> 0.057 295.9
Ni (mp-23) <1 0 0> <1 0 0> 0.059 260.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.061 338.5
SiC (mp-11714) <1 0 1> <1 1 0> 0.061 225.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.062 247.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.063 260.6
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.066 118.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.067 247.1
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.067 225.0
SiC (mp-7631) <1 0 0> <1 0 1> 0.068 236.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.068 260.6
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.068 195.4
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.071 162.8
GaN (mp-804) <1 0 1> <0 0 1> 0.074 247.1
LiF (mp-1138) <1 0 0> <1 1 0> 0.078 169.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.080 195.4
Al (mp-134) <1 1 1> <1 0 0> 0.081 195.4
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.081 260.6
C (mp-48) <1 1 0> <1 1 0> 0.084 169.2
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.090 282.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.091 195.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.093 247.1
ZnO (mp-2133) <1 0 0> <1 1 0> 0.097 282.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 18 31 0 0 0
18 47 31 0 0 0
31 31 67 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
31 -3.2 -12.8 0 0 0
-3.2 31 -12.8 0 0 0
-12.8 -12.8 26.8 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 68.4
Shear Modulus GV
18 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
0.70
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: Cl Pr_3
Final Energy/Atom
-4.8790 eV
Corrected Energy
-39.0321 eV
-39.0321 eV = -39.0321 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 65080
  • 62251
  • 62252
  • 62253
  • 62254
  • 62255
  • 62256
  • 62257
  • 62258
  • 65079
  • 31576
  • 202925

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)