material

VZn3

ID:

mp-11578

DOI:

10.17188/1188083


Tags: Vanadium zinc (1/3)

Material Details

Final Magnetic Moment
0.007 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
-0.042 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
7.29 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
AlN (mp-661) <0 0 1> <1 1 1> 0.000 25.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 132.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 186.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.001 62.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.001 76.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.002 132.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.002 186.9
Cu (mp-30) <1 0 0> <1 0 0> 0.002 117.5
Cu (mp-30) <1 1 0> <1 1 0> 0.003 166.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.003 62.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.004 76.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.005 25.4
Ge (mp-32) <1 0 0> <1 0 0> 0.015 132.1
Ge (mp-32) <1 1 0> <1 1 0> 0.017 186.9
C (mp-48) <1 0 1> <1 0 0> 0.021 220.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.025 76.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.028 279.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.033 308.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.037 73.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.039 62.3
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.039 76.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.041 166.1
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.044 127.2
C (mp-48) <1 1 1> <1 0 0> 0.047 337.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.048 124.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.050 132.1
BN (mp-984) <1 1 0> <1 1 0> 0.054 166.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.054 186.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.056 228.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.057 166.1
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.058 305.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.060 83.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.060 132.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.063 220.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.066 186.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.070 220.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.074 293.7
Al (mp-134) <1 0 0> <1 0 0> 0.086 132.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.090 166.1
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.091 305.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.092 73.4
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.093 178.0
Al (mp-134) <1 1 0> <1 1 0> 0.094 186.9
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.096 332.2
InAs (mp-20305) <1 1 1> <1 1 0> 0.098 332.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.099 14.7
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.107 279.0
InSb (mp-20012) <1 0 0> <1 1 0> 0.108 311.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.111 249.6
GaTe (mp-542812) <1 0 0> <1 1 0> 0.116 269.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
169 84 84 0 0 0
84 169 84 0 0 0
84 84 169 0 0 0
0 0 0 88 0 0
0 0 0 0 88 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
8.9 -3 -3 0 0 0
-3 8.9 -3 0 0 0
-3 -3 8.9 0 0 0
0 0 0 11.4 0 0
0 0 0 0 11.4 0
0 0 0 0 0 11.4
Shear Modulus GV
69 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: V_pv Zn
Final Energy/Atom
-3.2654 eV
Corrected Energy
-13.0617 eV
-13.0617 eV = -13.0617 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106240

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)