material

PrSb

ID:

mp-1644

DOI:

10.17188/1191865

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

Tags: Praseodymium antimonide - HP

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
-0.942 eV

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

Energy Above Hull / Atom
0.251 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
7.34 g/cm3

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

Decomposes To
PrSb
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 201.4
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 290.9
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 229.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 360.4
SiO2 (mp-6930) <1 0 0> <1 0 1> 134.2
SiO2 (mp-6930) <1 0 1> <1 0 0> 172.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 324.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 215.3
AlN (mp-661) <0 0 1> <1 0 1> 67.1
AlN (mp-661) <1 0 0> <1 1 1> 106.3
AlN (mp-661) <1 0 1> <1 1 0> 121.8
AlN (mp-661) <1 1 0> <1 0 1> 134.2
AlN (mp-661) <1 1 1> <1 0 1> 89.5
KCl (mp-23193) <1 0 0> <0 0 1> 85.8
CeO2 (mp-20194) <1 0 0> <1 0 1> 89.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 244.0
GaAs (mp-2534) <1 0 0> <0 0 1> 34.3
GaAs (mp-2534) <1 1 0> <1 1 0> 142.1
GaAs (mp-2534) <1 1 1> <0 0 1> 171.6
DyScO3 (mp-31120) <0 0 1> <1 0 1> 156.6
DyScO3 (mp-31120) <0 1 0> <1 1 1> 132.9
DyScO3 (mp-31120) <0 1 1> <1 0 1> 156.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 137.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 171.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 308.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 154.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 215.3
InAs (mp-20305) <1 0 0> <0 0 1> 154.5
InAs (mp-20305) <1 1 0> <1 0 0> 215.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 34.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 142.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 171.6
GaN (mp-804) <0 0 1> <1 0 1> 201.4
GaN (mp-804) <1 0 0> <1 0 0> 86.1
GaN (mp-804) <1 0 1> <1 1 0> 203.0
GaN (mp-804) <1 1 0> <1 0 1> 89.5
GaN (mp-804) <1 1 1> <1 0 1> 89.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 17.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 71.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 85.8
CdS (mp-672) <1 0 1> <1 0 0> 100.5
CdS (mp-672) <1 1 0> <1 0 1> 201.4
CdS (mp-672) <1 1 1> <1 0 0> 157.9
CdS (mp-672) <0 0 1> <0 0 1> 120.1
LiF (mp-1138) <1 0 0> <0 0 1> 17.2
LiF (mp-1138) <1 1 0> <1 0 0> 71.8
CdS (mp-672) <1 0 0> <1 0 0> 28.7
LiF (mp-1138) <1 1 1> <0 0 1> 85.8
Te2W (mp-22693) <0 1 0> <1 0 0> 157.9
Te2W (mp-22693) <0 1 1> <1 0 0> 57.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 33 33 0 0 0
33 113 36 0 0 0
33 36 113 0 0 0
0 0 0 36 0 0
0 0 0 0 -5 0
0 0 0 0 0 -5
Compliance Tensor Sij (10-12Pa-1)
11.2 -2.5 -2.5 0 0 0
-2.5 10.4 -2.6 0 0 0
-2.5 -2.6 10.4 0 0 0
0 0 0 28.1 0 0
0 0 0 0 -221.9 0
0 0 0 0 0 -221.9
Shear Modulus GV
20 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
-14 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
-12.42
Poisson's Ratio
0.47

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Sb Pr_3
Final Energy/Atom
-5.3929 eV
Corrected Energy
-10.7858 eV
-10.7858 eV = -10.7858 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 92166
  • 92167

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)