material

VI3
ID:

mp-865493
DOI:

10.17188/1310772

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
3.998 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.377 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
3.96 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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 ↑ ↓

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]
Cu (mp-30) <1 1 1> <0 0 1> 0.000 295.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 98.4
GaN (mp-804) <0 0 1> <1 0 0> 0.001 313.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 295.3
PbS (mp-21276) <1 1 1> <1 0 0> 0.003 313.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.003 203.9
TiO2 (mp-390) <1 0 1> <1 1 1> 0.004 119.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.004 353.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.005 295.3
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.005 239.2
ZnO (mp-2133) <1 0 0> <1 0 1> 0.006 106.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.006 98.4
Al (mp-134) <1 0 0> <1 0 0> 0.009 313.9
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.011 295.3
Mg (mp-153) <1 1 0> <1 0 0> 0.013 117.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.013 196.2
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.014 274.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.016 274.7
GaN (mp-804) <1 0 0> <1 0 0> 0.016 274.7
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.016 295.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.019 295.3
Au (mp-81) <1 1 1> <1 0 0> 0.020 274.7
AlN (mp-661) <1 0 1> <1 0 0> 0.020 235.5
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.021 135.9
MgO (mp-1265) <1 1 0> <1 0 0> 0.021 78.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.021 98.4
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.022 271.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.022 313.9
Ni (mp-23) <1 0 0> <1 0 0> 0.023 353.2
KCl (mp-23193) <1 1 0> <1 0 0> 0.024 117.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.025 295.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.025 353.2
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.026 157.0
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.027 106.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.028 295.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.028 353.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.028 106.0
C (mp-48) <0 0 1> <1 0 0> 0.028 78.5
PbS (mp-21276) <1 1 0> <1 0 0> 0.029 157.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.031 295.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.035 295.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.036 157.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.038 353.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.038 295.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.038 274.7
Mg (mp-153) <1 1 1> <1 0 0> 0.038 117.7
GaP (mp-2490) <1 1 0> <1 0 0> 0.040 353.2
LaF3 (mp-905) <1 1 0> <1 1 0> 0.040 271.9
Ag (mp-124) <1 1 1> <1 0 0> 0.041 274.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.044 135.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
3 2 2 0 0 0
2 3 2 0 0 0
2 2 66 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
431.3 -229.5 -5.7 0 0 0
-229.5 431.3 -5.7 0 0 0
-5.7 -5.7 15.4 0 0 0
0 0 0 2807.7 0 0
0 0 0 0 2807.7 0
0 0 0 0 0 1321.6
Shear Modulus GV
5 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
38.06
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyI3 (mp-865005) 0.0660 0.000 2
DyBr3 (mp-864982) 0.0526 0.000 2
LuBr3 (mp-866214) 0.0574 0.000 2
VBr3 (mp-865473) 0.0549 0.000 2
MoI3 (mp-864733) 0.0446 0.028 2
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: V_pv I
Final Energy/Atom
-3.7883 eV
Corrected Energy
-30.3064 eV
-30.3064 eV = -30.3064 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)