material

V4GaS8

ID:

mp-4474

DOI:

10.17188/1208177


Tags: Gallium vanadium sulfide (1/4/8) Gallium vanadium sulfide (1/4/8) - LT Gallium vanadium sulfide (0.5/2/4) Gallium trivanadium(III) vanadium(IV) sulfide High pressure experimental phase Gallium vanadium(III/IV) sulfide (1/4/8)

Material Details

Final Magnetic Moment
5.000 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
-1.325 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
3.82 g/cm3

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

Decomposes To
Stable
Band Gap
0.030 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
TbScO3 (mp-31119) <1 0 1> <1 0 0> 284.0
CdSe (mp-2691) <1 0 0> <1 0 0> 189.3
NaCl (mp-22862) <1 1 1> <1 1 1> 164.0
TiO2 (mp-390) <0 0 1> <1 0 0> 189.3
TiO2 (mp-390) <1 0 0> <1 0 0> 189.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 133.9
Ge (mp-32) <1 1 1> <1 0 0> 284.0
GaAs (mp-2534) <1 1 1> <1 0 0> 284.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 284.0
InAs (mp-20305) <1 0 0> <1 0 0> 189.3
CdS (mp-672) <1 0 0> <1 0 0> 284.0
YVO4 (mp-19133) <1 0 1> <1 0 0> 284.0
GaSe (mp-1943) <0 0 1> <1 1 1> 164.0
ZnSe (mp-1190) <1 1 1> <1 0 0> 284.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 284.0
LiF (mp-1138) <1 1 1> <1 0 0> 284.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 284.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 164.0
Al (mp-134) <1 1 1> <1 0 0> 284.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 164.0
PbSe (mp-2201) <1 0 0> <1 0 0> 189.3
NaCl (mp-22862) <1 1 0> <1 1 0> 133.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 284.0
SiC (mp-8062) <1 0 0> <1 0 0> 94.7
GaSb (mp-1156) <1 0 0> <1 0 0> 189.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 189.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 48 48 0 0 0
48 126 48 0 0 0
48 48 126 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
10 -2.8 -2.8 0 0 0
-2.8 10 -2.8 0 0 0
-2.8 -2.8 10 0 0 0
0 0 0 19.1 0 0
0 0 0 0 19.1 0
0 0 0 0 0 19.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ScZnMo3O8 (mvc-16397) 0.6112 0.095 4
ScZnMo3O8 (mp-19611) 0.6070 0.192 4
SrMgNiH4 (mp-643293) 0.7243 0.000 4
LiPWO5 (mp-763474) 0.6931 0.039 4
GaTe4(MoSe)4 (mp-14432) 0.5170 0.013 4
Nb4GaS8 (mp-4139) 0.1522 0.035 3
V4GeS8 (mp-8688) 0.1150 0.000 3
V4GaSe8 (mp-21504) 0.1525 0.000 3
Nb4GaS8 (mp-641874) 0.1650 0.035 3
Al(MoS2)4 (mp-3861) 0.2276 0.026 3
FeRe14Cu4(Mo3S20)2 (mp-682554) 0.2259 0.034 5
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 Ga_d
Final Energy/Atom
-6.4865 eV
Corrected Energy
-89.6325 eV
-89.6325 eV = -84.3249 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 158194
  • 89980
  • 93586
  • 158199
  • 603133
Submitted by
User remarks:
  • Gallium vanadium sulfide (1/4/8) - LT
  • High pressure experimental phase

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)