material

BaS3

ID:

mp-239

DOI:

10.17188/1199791


Tags: Barium trisulfide Barium trio-trisulfide

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
-1.555 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
3.76 g/cm3

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

Decomposes To
Stable
Band Gap
1.373 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
P421m [113]
Hall
P 4 2ab
Point Group
42m
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.000 207.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.001 195.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 243.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.002 88.7
Al (mp-134) <1 1 0> <1 0 0> 0.003 207.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.009 243.9
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.009 171.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.010 243.9
GaN (mp-804) <1 0 0> <1 0 0> 0.013 118.3
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.013 228.1
C (mp-48) <1 0 0> <1 1 0> 0.014 250.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.014 195.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.014 334.6
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.014 171.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.014 325.3
InP (mp-20351) <1 0 0> <1 0 0> 0.016 177.4
InP (mp-20351) <1 1 0> <1 1 0> 0.021 250.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.021 285.2
Mg (mp-153) <1 1 1> <0 0 1> 0.024 243.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.026 195.1
Ni (mp-23) <1 0 0> <0 0 1> 0.030 48.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.032 243.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.034 243.9
C (mp-48) <0 0 1> <1 1 0> 0.037 41.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.040 195.1
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.041 321.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.041 146.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.048 195.1
Ge (mp-32) <1 1 0> <1 0 1> 0.053 285.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.057 266.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.058 192.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.058 177.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.060 243.9
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.064 228.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.065 192.7
C (mp-48) <1 1 1> <1 0 0> 0.067 266.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.067 118.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.069 192.7
BN (mp-984) <1 1 1> <1 0 0> 0.071 207.0
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.074 192.7
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.078 125.5
AlN (mp-661) <0 0 1> <1 1 1> 0.082 192.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.088 236.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.088 177.4
TiO2 (mp-390) <1 1 0> <1 0 0> 0.091 207.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.094 83.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.095 195.1
C (mp-48) <1 1 0> <1 1 0> 0.097 167.3
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.098 334.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.098 97.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
55 18 18 0 0 0
18 55 32 -0 0 0
18 32 55 0 0 0
0 -0 0 31 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
20.8 -4.3 -4.3 0 0 0
-4.3 28.5 -15.1 0 0 0
-4.3 -15.1 28.5 0 0 0
0 0 0 32.3 0 0
0 0 0 0 53.8 0
0 0 0 0 0 53.8
Shear Modulus GV
20 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.33190 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.33190 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.41852
Piezoelectric Modulus ‖eijmax
0.20829 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.37 -0.00 -0.00
0.00 6.22 0.00
0.00 -0.00 6.22
Dielectric Tensor εij (total)
12.13 -0.00 -0.01
0.00 14.31 0.00
-0.00 0.00 14.31
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.94
Polycrystalline dielectric constant εpoly
(total)
13.58
Refractive Index n
2.44
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: S Ba_sv
Final Energy/Atom
-4.6351 eV
Corrected Energy
-41.0614 eV
-41.0614 eV = -37.0806 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 70059
  • 23637

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)