material

BaVS3

ID:

mp-4227

DOI:

10.17188/1207980


Tags: Barium trithiovanadate(IV) Barium trithiovanadate(IV)) Barium vanadium(IV) sulfide Barium trithiovanadate(IV) - RT

Material Details

Final Magnetic Moment
1.553 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
-1.756 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

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%)

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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 8193
  • 8194
  • 154181
  • 616098
  • 15537
  • 62711
  • 23194
  • 63228

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)