material

BaVS3

ID:

mp-4227

DOI:

10.17188/1207980


Tags: Barium trithiovanadate(IV) Barium vanadium sulfide (1/1/3) Barium trithiovanadate(IV) - RT Barium trithiovanadate(IV)) High pressure experimental phase Barium vanadium(IV) 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
Non-magnetic
Formation Energy / Atom
-1.754 eV

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

Energy Above Hull / Atom
0.014 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
BaVS3
Band Gap
0.000 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

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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 157.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 157.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 157.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 157.7
LaF3 (mp-905) <1 0 0> <1 1 0> 0.003 267.8
Ni (mp-23) <1 1 1> <0 0 1> 0.007 275.9
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.009 77.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.010 347.9
Al (mp-134) <1 1 0> <1 0 0> 0.012 116.0
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.012 231.9
Cu (mp-30) <1 1 1> <0 0 1> 0.012 157.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.016 275.9
C (mp-48) <0 0 1> <0 0 1> 0.017 275.9
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.020 276.0
AlN (mp-661) <1 0 1> <1 0 0> 0.023 231.9
BN (mp-984) <0 0 1> <1 1 0> 0.024 267.8
GaAs (mp-2534) <1 1 0> <1 0 0> 0.027 231.9
BN (mp-984) <1 1 0> <1 0 0> 0.028 270.6
C (mp-48) <1 1 0> <1 0 1> 0.030 165.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.031 275.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.035 116.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.036 275.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.036 275.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.042 309.2
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.051 267.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.056 347.9
ZnO (mp-2133) <1 0 0> <1 0 1> 0.059 276.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.061 309.2
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.061 310.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.062 231.9
Ge (mp-32) <1 1 0> <1 0 0> 0.065 231.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.067 200.8
Mg (mp-153) <0 0 1> <0 0 1> 0.075 275.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.076 275.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.077 347.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.080 154.6
GaSe (mp-1943) <1 1 0> <1 1 1> 0.081 233.1
Si (mp-149) <1 1 1> <0 0 1> 0.083 157.7
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.085 200.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.086 157.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.087 118.3
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.087 233.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.088 157.7
GaN (mp-804) <0 0 1> <0 0 1> 0.091 118.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.094 231.9
LiF (mp-1138) <1 0 0> <1 1 0> 0.098 66.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.098 116.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.102 347.9
PbSe (mp-2201) <1 0 0> <1 0 1> 0.105 276.0
Ge (mp-32) <1 0 0> <1 1 0> 0.106 66.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 33 21 0 0 0
33 79 21 0 0 0
21 21 112 0 0 0
0 0 0 -1 -0 0
0 0 0 -0 -1 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
15.8 -6.1 -1.8 0 0 0
-6.1 15.8 -1.8 0 0 0
-1.8 -1.8 9.6 0 0 0
0 0 0 -724.4 0 0
0 0 0 0 -724.4 0
0 0 0 0 0 43.9
Shear Modulus GV
17 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
-4 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
-27.61
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2LiGaF6 (mp-6654) 0.6383 0.000 4
RbMnBr3 (mp-29763) 0.0466 0.001 3
CsMgI3 (mp-29751) 0.0349 0.000 3
CsTiI3 (mp-567698) 0.0633 0.011 3
TlCoCl3 (mp-569753) 0.0809 0.002 3
CsMnI3 (mp-540609) 0.0634 0.001 3
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: S V_pv Ba_sv
Final Energy/Atom
-6.0354 eV
Corrected Energy
-64.3346 eV
-64.3346 eV = -60.3539 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 8194
  • 23194
  • 154181
  • 15537
  • 8193
  • 62711
  • 616098
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium vanadium sulfide (1/1/3)

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)