material

V4Zn5

ID:

mp-30883

DOI:

10.17188/1205236


Tags: Vanadium zinc (4/5)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.047 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
6.97 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 79.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.002 158.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.016 227.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.017 316.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.030 316.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.030 201.3
GaN (mp-804) <0 0 1> <1 0 0> 0.032 142.3
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.036 252.0
Au (mp-81) <1 0 0> <0 0 1> 0.047 158.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.048 142.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.049 142.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.053 241.5
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.057 85.4
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.058 284.6
GaP (mp-2490) <1 1 0> <1 0 0> 0.060 85.4
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 0.061 252.0
C (mp-66) <1 0 0> <0 0 1> 0.065 316.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.065 199.3
Te2W (mp-22693) <1 0 1> <1 1 0> 0.070 201.3
BN (mp-984) <1 0 1> <1 0 0> 0.075 341.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.085 341.6
Ni (mp-23) <1 0 0> <0 0 1> 0.086 158.0
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.087 85.4
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.087 322.0
InSb (mp-20012) <1 1 0> <1 0 1> 0.091 252.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.098 284.6
Si (mp-149) <1 1 0> <1 0 0> 0.101 85.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.103 79.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.106 85.4
LaF3 (mp-905) <1 1 0> <1 1 0> 0.107 281.8
CdTe (mp-406) <1 1 0> <1 0 1> 0.110 252.0
Ag (mp-124) <1 0 0> <0 0 1> 0.115 158.0
C (mp-66) <1 1 1> <1 0 0> 0.115 313.1
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.118 281.8
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.120 252.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.128 313.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.129 313.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.134 316.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.135 316.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.138 341.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.147 201.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.149 227.7
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.152 256.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.155 201.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.161 227.7
Cu (mp-30) <1 1 1> <1 0 0> 0.162 313.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.165 237.1
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.165 281.8
GaN (mp-804) <1 0 0> <1 0 0> 0.166 85.4
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.170 322.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 109 109 0 0 0
109 170 90 0 0 0
109 90 170 0 0 0
0 0 0 66 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
12.2 -5.2 -5.2 0 0 0
-5.2 10.3 -2.1 0 0 0
-5.2 -2.1 10.3 0 0 0
0 0 0 15.2 0 0
0 0 0 0 11.7 0
0 0 0 0 0 11.7
Shear Modulus GV
61 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
1.04
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: V_pv Zn
Final Energy/Atom
-4.7887 eV
Corrected Energy
-43.0984 eV
-43.0984 eV = -43.0984 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106213

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)