material

PrBS3

ID:

mp-862754

DOI:

10.17188/1309591


Tags: Praseodymium thioborate, Pr [B S3] Praseodymium thioborate

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
Non-magnetic
Formation Energy / Atom
-1.655 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
3.95 g/cm3

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

Decomposes To
Stable
Band Gap
2.438 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
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]
Cu (mp-30) <1 1 0> <1 0 1> 0.001 166.3
InSb (mp-20012) <1 1 0> <1 0 1> 0.002 249.4
CdTe (mp-406) <1 1 0> <1 0 1> 0.004 249.4
TiO2 (mp-390) <0 0 1> <0 1 0> 0.006 217.1
Al (mp-134) <1 0 0> <0 1 0> 0.007 162.8
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.007 162.8
ZnO (mp-2133) <1 0 1> <0 1 0> 0.014 217.1
KCl (mp-23193) <1 0 0> <0 1 0> 0.015 162.8
Cu (mp-30) <1 0 0> <1 0 0> 0.016 276.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.018 263.5
Si (mp-149) <1 1 1> <1 0 0> 0.020 207.2
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.021 207.2
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.022 217.1
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.023 166.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.025 249.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.027 92.6
BN (mp-984) <1 1 0> <1 0 1> 0.029 166.3
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.034 249.4
AlN (mp-661) <1 0 1> <0 0 1> 0.038 324.1
PbSe (mp-2201) <1 1 0> <1 0 1> 0.043 166.3
ZnO (mp-2133) <0 0 1> <1 1 0> 0.047 263.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.047 69.1
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.062 276.2
BN (mp-984) <0 0 1> <0 0 1> 0.063 231.5
GaSb (mp-1156) <1 1 0> <1 0 1> 0.065 166.3
InP (mp-20351) <1 0 0> <0 1 1> 0.070 71.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.072 92.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.073 138.9
AlN (mp-661) <0 0 1> <0 0 1> 0.074 231.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.074 185.2
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.074 249.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.075 207.2
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.078 297.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.078 249.4
Ag (mp-124) <1 1 1> <1 1 1> 0.080 297.9
C (mp-48) <1 1 0> <1 0 1> 0.087 166.3
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.089 325.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.097 231.5
C (mp-48) <0 0 1> <0 1 0> 0.105 217.1
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.110 142.7
PbS (mp-21276) <1 0 0> <0 1 1> 0.110 71.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.112 207.2
GaN (mp-804) <1 0 0> <0 0 1> 0.114 185.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.117 263.5
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.118 83.1
Au (mp-81) <1 1 1> <1 1 1> 0.124 297.9
Si (mp-149) <1 1 0> <1 0 1> 0.125 83.1
Al (mp-134) <1 1 0> <1 0 1> 0.125 249.4
TiO2 (mp-390) <1 0 0> <1 1 0> 0.125 263.5
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.129 166.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 43 48 0 0 0
43 87 37 0 0 0
48 37 86 0 0 0
0 0 0 36 0 0
0 0 0 0 24 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
43.2 -13.8 -18.1 0 0 0
-13.8 18.5 -0.2 0 0 0
-18.1 -0.2 21.7 0 0 0
0 0 0 27.9 0 0
0 0 0 0 40.9 0
0 0 0 0 0 33.6
Shear Modulus GV
25 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Pr_3 B S
Final Energy/Atom
-6.0251 eV
Corrected Energy
-128.4637 eV
-128.4637 eV = -120.5022 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 421072
  • 710040
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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)