material

BaTiS3

ID:

mp-7073

DOI:

10.17188/1286370


Tags: Barium trithiotitanate Barium titanium sulfide Barium titanium sulfide (1/1/3)

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-2.042 eV

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

Energy Above Hull / Atom
0.006 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
3.98 g/cm3

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

Decomposes To
TiS2 + Ba2TiS4
Band Gap
0.044 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 14175 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.009 120.6
BN (mp-984) <0 0 1> <1 1 0> 0.011 206.6
CdS (mp-672) <1 1 0> <1 0 0> 0.011 198.8
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.014 137.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.015 357.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.016 357.9
Cu (mp-30) <1 1 1> <1 0 0> 0.033 159.1
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.035 282.7
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.035 275.5
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.039 159.1
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.039 275.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.040 120.6
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.043 137.7
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.050 226.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.054 159.1
Ag (mp-124) <1 1 1> <1 0 0> 0.055 119.3
Ag (mp-124) <1 0 0> <1 1 0> 0.055 68.9
GaP (mp-2490) <1 1 1> <1 0 0> 0.056 159.1
GaP (mp-2490) <1 0 0> <1 1 0> 0.056 275.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.057 159.1
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.058 278.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.059 159.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.062 282.7
GaN (mp-804) <0 0 1> <0 0 1> 0.067 281.4
C (mp-48) <0 0 1> <1 0 0> 0.067 278.3
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.072 275.5
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.073 278.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.076 119.3
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.079 275.5
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.080 206.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.081 281.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.081 357.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.083 357.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.089 318.1
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.090 282.7
Ni (mp-23) <1 1 1> <0 0 1> 0.091 281.4
CdS (mp-672) <1 0 0> <1 0 0> 0.091 198.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.098 119.3
Au (mp-81) <1 1 1> <1 0 0> 0.098 119.3
Au (mp-81) <1 0 0> <1 1 0> 0.098 68.9
PbSe (mp-2201) <1 1 0> <1 0 0> 0.108 278.3
C (mp-48) <1 1 0> <1 0 1> 0.113 169.6
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.118 275.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.121 206.6
AlN (mp-661) <0 0 1> <1 0 0> 0.122 159.1
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.123 275.5
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.124 282.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.128 159.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.130 159.1
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.132 278.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
78 31 18 0 0 0
31 78 18 0 0 0
18 18 117 0 0 0
0 0 0 -2 0 0
0 0 0 0 -2 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
15.5 -5.9 -1.5 0 0 0
-5.9 15.5 -1.5 0 0 0
-1.5 -1.5 9 0 0 0
0 0 0 -404.7 0 0
0 0 0 0 -404.7 0
0 0 0 0 0 42.8
Shear Modulus GV
17 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
-7 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
-17.19
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaVSe3 (mp-27363) 0.0468 0.073 3
BaVS3 (mp-4227) 0.0860 0.010 3
BaVS3 (mp-555240) 0.1189 0.010 3
CsMgI3 (mp-29751) 0.1208 0.000 3
BaTiSe3 (mp-1079893) 0.1274 0.000 3
Cs2LiGaF6 (mp-6654) 0.7397 0.000 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Ti_pv S
Final Energy/Atom
-6.0890 eV
Corrected Energy
-64.8705 eV
-64.8705 eV = -60.8897 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616087
  • 14175
  • 18201
  • 616083
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User remarks:
  • Barium titanium sulfide

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)