material

Pr2S3

ID:

mp-15179

DOI:

10.17188/1191047


Tags: Praseodymium sulfide - A-type

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
-2.458 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
5.14 g/cm3

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

Decomposes To
Stable
Band Gap
0.778 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
Pnma [62]
Hall
-P 2ac 2n
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]
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.009 129.3
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.027 129.3
C (mp-48) <1 1 1> <1 1 0> 0.030 135.8
InAs (mp-20305) <1 1 0> <0 1 1> 0.038 215.1
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.047 215.1
GaAs (mp-2534) <1 1 1> <0 1 1> 0.051 286.7
Ge (mp-32) <1 1 1> <0 1 1> 0.052 286.7
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.055 258.6
C (mp-48) <0 0 1> <0 0 1> 0.059 340.6
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.063 286.7
AlN (mp-661) <1 1 1> <0 1 0> 0.069 258.6
SiC (mp-8062) <1 1 0> <0 1 1> 0.079 215.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.088 247.7
Mg (mp-153) <1 1 0> <0 1 0> 0.093 258.6
C (mp-48) <1 0 0> <0 1 0> 0.094 194.0
GaN (mp-804) <0 0 1> <0 0 1> 0.097 216.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.107 309.7
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.107 286.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.114 309.7
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.115 286.7
Ni (mp-23) <1 1 0> <0 0 1> 0.116 278.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.118 246.7
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.119 286.7
BN (mp-984) <1 1 1> <1 1 0> 0.120 135.8
LiF (mp-1138) <1 1 0> <0 1 1> 0.123 71.7
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.127 278.7
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.128 247.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.129 185.8
Mg (mp-153) <1 0 0> <0 0 1> 0.130 247.7
AlN (mp-661) <0 0 1> <0 0 1> 0.141 309.7
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.142 278.7
BN (mp-984) <1 0 1> <1 0 0> 0.148 119.4
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.158 246.7
Al (mp-134) <1 1 0> <0 0 1> 0.158 92.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.173 309.7
CdSe (mp-2691) <1 1 0> <0 1 1> 0.186 215.1
GaTe (mp-542812) <1 0 1> <0 1 0> 0.198 194.0
C (mp-48) <1 1 0> <1 1 0> 0.200 135.8
Ge (mp-32) <1 1 0> <0 1 1> 0.202 143.4
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.207 286.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.208 340.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.212 92.9
C (mp-66) <1 0 0> <0 0 1> 0.215 216.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.218 278.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.221 340.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.222 309.7
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.225 258.6
Ag (mp-124) <1 0 0> <0 0 1> 0.226 154.8
GaSb (mp-1156) <1 1 0> <0 1 1> 0.232 215.1
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.232 194.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 54 51 0 0 0
54 110 48 0 0 0
51 48 138 0 0 0
0 0 0 34 0 0
0 0 0 0 39 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
14.3 -5.5 -3.4 0 0 0
-5.5 12.8 -2.4 0 0 0
-3.4 -2.4 9.4 0 0 0
0 0 0 29.5 0 0
0 0 0 0 25.6 0
0 0 0 0 0 28
Shear Modulus GV
35 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: S Pr_3
Final Energy/Atom
-6.4481 eV
Corrected Energy
-136.9231 eV
-136.9231 eV = -128.9616 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 83383

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)