material

BaS

ID:

mp-1500

DOI:

10.17188/1190987


Tags: Barium sulfide (1/1) Barium sulfide

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
-2.411 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
4.18 g/cm3

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

Decomposes To
Stable
Band Gap
2.152 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 83.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.000 288.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 208.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.003 208.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.004 176.9
Ni (mp-23) <1 0 0> <1 0 0> 0.007 208.5
C (mp-66) <1 1 1> <1 1 1> 0.008 288.9
C (mp-66) <1 0 0> <1 0 0> 0.009 166.8
Ge (mp-32) <1 0 0> <1 0 0> 0.011 166.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.013 288.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.014 176.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.015 288.9
CdS (mp-672) <0 0 1> <1 1 1> 0.031 288.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.043 166.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.048 333.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.049 333.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.059 117.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.066 144.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.074 166.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.080 176.9
CdS (mp-672) <1 1 1> <1 0 0> 0.083 208.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.097 216.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.115 176.9
Ni (mp-23) <1 1 0> <1 0 0> 0.117 333.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.135 250.2
C (mp-48) <0 0 1> <1 1 0> 0.148 235.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.152 176.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.152 176.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.162 288.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.171 208.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.172 176.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.174 72.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.181 166.8
Mg (mp-153) <0 0 1> <1 1 0> 0.182 176.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.183 72.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.188 59.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.206 41.7
GaN (mp-804) <0 0 1> <1 1 0> 0.208 176.9
Cu (mp-30) <1 0 0> <1 0 0> 0.212 166.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.218 291.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.221 294.8
AlN (mp-661) <1 0 1> <1 1 0> 0.235 176.9
BN (mp-984) <1 0 1> <1 1 1> 0.237 216.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.258 235.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.261 117.9
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.265 176.9
Al (mp-134) <1 0 0> <1 0 0> 0.271 83.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.281 166.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.292 72.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.310 235.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 17 17 0 0 0
17 91 17 0 0 0
17 17 91 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
11.7 -1.8 -1.8 0 0 0
-1.8 11.7 -1.8 0 0 0
-1.8 -1.8 11.7 0 0 0
0 0 0 52.7 0 0
0 0 0 0 52.7 0
0 0 0 0 0 52.7
Shear Modulus GV
26 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.81 -0.00 0.00
-0.00 4.81 0.00
0.00 0.00 4.81
Dielectric Tensor εij (total)
14.95 0.00 -0.00
0.00 14.95 -0.00
-0.00 -0.00 14.95
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.81
Polycrystalline dielectric constant εpoly
(total)
14.95
Refractive Index n
2.19
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: S Ba_sv
Final Energy/Atom
-5.1062 eV
Corrected Energy
-10.8760 eV
-10.8760 eV = -10.2125 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30240
  • 616052
  • 616053
  • 53942
  • 616056
  • 616059

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)