material

V3S4

ID:

mp-1081

DOI:

10.17188/1187375


Tags: Trivanadium tetrasulfide Vanadium sulfide (3/4)

Material Details

Final Magnetic Moment
1.970 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
-1.377 eV

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

Energy Above Hull / Atom
0.022 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
4.30 g/cm3

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

Decomposes To
V3S4
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
Cu (mp-30) <1 0 0> <0 0 1> 0.013 169.4
TiO2 (mp-390) <0 0 1> <1 0 -1> 0.021 259.5
TiO2 (mp-2657) <1 0 1> <1 0 -1> 0.021 333.7
Mg (mp-153) <1 1 0> <1 0 -1> 0.021 259.5
CdTe (mp-406) <1 1 0> <1 0 -1> 0.028 185.4
InSb (mp-20012) <1 1 0> <1 0 -1> 0.037 185.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.040 304.7
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.043 285.7
MgF2 (mp-1249) <1 1 0> <1 0 -1> 0.048 185.4
BN (mp-984) <1 0 1> <0 1 0> 0.060 200.6
Ag (mp-124) <1 0 0> <1 0 0> 0.063 171.4
BN (mp-984) <1 1 1> <1 0 1> 0.072 271.1
BN (mp-984) <0 0 1> <1 0 -1> 0.077 148.3
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 0.078 259.5
GaN (mp-804) <0 0 1> <1 0 1> 0.090 54.2
WSe2 (mp-1821) <1 1 0> <1 0 -1> 0.090 259.5
GaN (mp-804) <1 0 0> <0 0 1> 0.091 84.7
Ni (mp-23) <1 1 1> <1 0 -1> 0.100 148.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.101 228.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.111 323.8
TePb (mp-19717) <1 1 0> <1 0 -1> 0.123 185.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.125 211.8
Mg (mp-153) <1 1 1> <1 0 0> 0.132 361.8
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.134 133.8
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.135 211.8
Au (mp-81) <1 0 0> <1 0 0> 0.141 171.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.145 342.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.151 338.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.158 139.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.159 209.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.161 57.1
SiC (mp-11714) <1 1 0> <0 1 0> 0.163 267.5
CaCO3 (mp-3953) <1 0 0> <1 0 -1> 0.173 259.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.173 338.9
SiC (mp-11714) <1 1 1> <1 1 0> 0.175 278.2
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.176 127.1
GaN (mp-804) <1 1 0> <1 0 -1> 0.179 259.5
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.186 325.3
LiF (mp-1138) <1 1 0> <1 0 0> 0.202 95.2
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.204 200.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 0.207 185.4
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.220 162.6
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.227 296.6
CdS (mp-672) <1 1 1> <0 0 1> 0.236 211.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.240 169.4
NdGaO3 (mp-3196) <0 0 1> <1 0 -1> 0.242 185.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.245 190.4
C (mp-48) <1 1 1> <1 1 1> 0.249 172.2
Ge (mp-32) <1 1 0> <1 0 0> 0.251 95.2
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.253 259.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
171 53 66 0 17 0
53 208 45 0 13 0
66 45 189 0 13 0
0 0 0 62 0 9
17 13 13 0 84 0
0 0 0 9 0 77
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.3 -2.1 0 -0.9 0
-1.3 5.3 -0.8 0 -0.4 0
-2.1 -0.8 6.2 0 -0.4 0
0 0 0 16.4 0 -1.8
-0.9 -0.4 -0.4 0 12.2 0
0 0 0 -1.8 0 13.2
Shear Modulus GV
72 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: S V_pv
Final Energy/Atom
-7.2475 eV
Corrected Energy
-53.3864 eV
-53.3864 eV = -50.7325 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79969
  • 651372
  • 41780
  • 24566
  • 651380

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)