material

Pr

ID:

mp-1009594

DOI:

10.17188/1325819

Warnings: [?]
  1. Volume change > 20.0%

Material Details

Final Magnetic Moment
0.006 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.030 eV

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

Energy Above Hull / Atom
0.030 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
6.41 g/cm3

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

Decomposes To
Pr
Band Gap
0.000 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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) <1 0 1> <0 1 0> 0.007 180.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.016 168.4
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.018 270.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.019 157.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.021 230.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.024 48.1
Si (mp-149) <1 1 1> <0 0 1> 0.026 312.7
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.028 275.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.029 312.7
GaN (mp-804) <0 0 1> <0 0 1> 0.030 72.2
Al (mp-134) <1 1 1> <0 0 1> 0.031 168.4
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.035 230.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.035 312.7
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.040 157.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.044 312.7
YVO4 (mp-19133) <1 1 1> <0 1 0> 0.047 248.0
C (mp-66) <1 0 0> <0 1 0> 0.053 202.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.058 157.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.061 312.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.064 216.5
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.067 230.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.068 144.3
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.074 240.5
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.075 216.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.077 312.7
TiO2 (mp-390) <1 1 0> <1 1 0> 0.083 317.5
C (mp-48) <0 0 1> <0 0 1> 0.084 48.1
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.097 226.8
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.098 197.8
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.100 45.1
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.104 168.4
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.107 256.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.109 230.6
ZnO (mp-2133) <1 0 0> <1 0 1> 0.111 138.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.119 275.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.119 192.4
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.123 216.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.123 360.8
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.128 275.5
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.129 138.4
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.129 135.2
BN (mp-984) <1 0 1> <0 1 0> 0.130 180.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.132 275.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.138 275.5
LiF (mp-1138) <1 1 0> <1 1 1> 0.138 256.7
AlN (mp-661) <0 0 1> <0 0 1> 0.139 216.5
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.143 308.0
Al (mp-134) <1 1 0> <1 1 1> 0.147 256.7
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.147 138.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.148 196.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 16 23 0 0 0
16 51 23 0 0 0
23 23 58 0 0 0
0 0 0 11 0 0
0 0 0 0 13 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
24.5 -4.3 -7.9 0 0 0
-4.3 24.8 -8.3 0 0 0
-7.9 -8.3 23.7 0 0 0
0 0 0 87.1 0 0
0 0 0 0 78.8 0
0 0 0 0 0 61.5
Shear Modulus GV
15 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
105
U Values
--
Pseudopotentials
VASP PAW: Pr_3
Final Energy/Atom
-4.7483 eV
Corrected Energy
-9.4966 eV
-9.4966 eV = -9.4966 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • new ICSD batch
  • MP user submission

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)