material

Pr2O3

ID:

mp-2063

DOI:

10.17188/1195765


Tags: Praseodymium oxide - A Dipraseodymium trioxide - A Praseodymium oxide

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
-3.727 eV

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

Energy Above Hull / Atom
0.026 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
6.78 g/cm3

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

Decomposes To
Pr2O3
Band Gap
3.755 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 52.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 171.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.003 250.2
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.005 218.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.005 158.0
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.006 245.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.007 52.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.008 158.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.012 171.2
C (mp-48) <1 1 1> <1 1 1> 0.013 304.4
C (mp-48) <1 0 0> <1 0 0> 0.021 95.7
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.023 218.5
LaF3 (mp-905) <1 0 1> <0 0 1> 0.033 210.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.047 124.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.050 215.4
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.053 130.5
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.053 273.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.053 92.2
Si (mp-149) <1 0 0> <0 0 1> 0.055 210.7
Ge (mp-32) <1 1 1> <0 0 1> 0.055 171.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.056 71.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.060 210.7
SiC (mp-8062) <1 1 1> <1 0 0> 0.063 263.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.064 210.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.065 191.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.070 210.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.070 191.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.084 191.5
SiC (mp-7631) <1 0 0> <1 0 1> 0.095 327.8
Au (mp-81) <1 1 0> <0 0 1> 0.098 197.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.100 276.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.101 210.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.102 191.5
Si (mp-149) <1 1 0> <0 0 1> 0.104 210.7
CsI (mp-614603) <1 1 0> <0 0 1> 0.107 263.3
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.112 329.2
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.113 218.5
Cu (mp-30) <1 0 0> <1 1 0> 0.114 248.7
WS2 (mp-224) <1 1 1> <1 0 0> 0.115 239.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.125 210.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.133 191.5
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.137 327.8
BN (mp-984) <1 1 1> <0 0 1> 0.140 171.2
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.143 237.0
GaN (mp-804) <1 0 1> <1 1 1> 0.144 174.0
Ag (mp-124) <1 1 0> <0 0 1> 0.145 197.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.149 191.5
CdS (mp-672) <1 1 0> <1 1 0> 0.149 248.7
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.166 124.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.176 207.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 123 82 -36 0 0
123 208 82 36 0 0
82 82 141 -0 0 0
-36 36 -0 62 0 0
0 0 0 0 62 -36
0 0 0 0 -36 43
Compliance Tensor Sij (10-12Pa-1)
13.4 -9.2 -2.5 13.1 0 0
-9.2 13.4 -2.5 -13.1 0 0
-2.5 -2.5 10 0 0 0
13.1 -13.1 0 31.2 0 0
0 0 0 0 31.2 26.1
0 0 0 0 26.1 45.2
Shear Modulus GV
51 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
4.11
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: O Pr_3
Final Energy/Atom
-8.1783 eV
Corrected Energy
-42.9984 eV
-42.9984 eV = -40.8915 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75481
  • 61179
  • 154588
  • 96198
  • 160207

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)